Betaine.mol
  Mrv0541 02231218182D          

  8  7  0  0  0  0            999 V2000
   -1.4289   -0.4678    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.0553    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3020    0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  CHG  2   1  -1   5   1
M  END
> <DATABASE_ID>
DB06756

> <DATABASE_NAME>
drugbank

> <SMILES>
C[N+](C)(C)CC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3

> <INCHI_KEY>
KWIUHFFTVRNATP-UHFFFAOYSA-N

> <FORMULA>
C5H11NO2

> <MOLECULAR_WEIGHT>
117.1463

> <EXACT_MASS>
117.078978601

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00018175436010126056

> <JCHEM_AVERAGE_POLARIZABILITY>
12.114991959092798

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(trimethylazaniumyl)acetate

> <ALOGPS_LOGP>
-2.70

> <JCHEM_LOGP>
-4.494183842471745

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2595637800263866

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
52.8234

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06756

> <DRUG_GROUPS>
approved; investigational; nutraceutical

> <GENERIC_NAME>
Betaine

> <SYNONYMS>
2-(Trimethylammonio)Acetate; 2-N,N,N-trimethylammonio acetate; 2-trimethylammonioacetate; Abromine; Acidol; Betaína anhidra; Betaine; Betaine, anhydrous; Glycine betaine; Glycinebetaine; Glykokollbetain; N,N,N-trimethylammonioacetate; N,N,N-Trimethylglycine; TMG; Trimethylaminoacetate; Trimethylammonioacetate; Trimethylglycine; Trimethylglycocoll

> <PRODUCTS>
ATONO2 Oxygen Baby; Acididyn Tab; Alka-pan Tablets; Amversio; Bemosin Tab; Betacol; Betaine; Betaine Anhydrous; Betaine Anhydrous For Oral Solution; Betaine Anhydrous for Oral Solution; Betaine HCl Tab 500mg; Betaine HCl and Pepsin; Betasin Tab; Cystadane; Dr.Jucre Rebirth Activating Toner; Dr.g Pore Purifing Toner; Dygest; EnBrace HR; EnLyte; Enl; Enzyme Tablets; Face It Hd Perfect Bb Spf30 Pa 01; Face It Hd Perfect Bb Spf30 Pa 02; Glutamic Acid HCl Betaine HCl W Pepsin; Glutamic Acid Pepsin and Betaine Tablets; HWASAMONG Dr.All Scalp HealingShampoo; Neo Life Beta Gest Tab; PramLyte; Pro Gest Tab; Protect Cardio AF; Rocky Mountain Multiple Vit and Min Mega Tab; Solid; Stick; Stomach Aid-digestive Aid; Ultimate Tab; Ultr F/b E.S. Mega Lipotropic Fmla W B6bet; Wizyoung Diamond Collagen Essence Mask Pack; Wizyoung Vitamin Collagen Essence Mask Pack; Zypanax

> <INTERNATIONAL_BRANDS>
Amversio; Cystadane

> <SALTS>
Betaine citrate; Betaine hydrochloride

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