Metabolite 10-OH-clomipramine

Name
10-OH-clomipramine
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 330.86
Monoisotopic: 330.1498911
Chemical Formula
C19H23ClN2O
InChI Key
OVNBDHJPQNLBSY-UHFFFAOYSA-N
InChI
InChI=1S/C19H23ClN2O/c1-21(2)10-5-11-22-17-7-4-3-6-16(17)19(23)12-14-8-9-15(20)13-18(14)22/h3-4,6-9,13,19,23H,5,10-12H2,1-2H3
IUPAC Name
14-chloro-2-[3-(dimethylamino)propyl]-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-9-ol
SMILES
[H]C1=C([H])C([H])=C2C(=C1[H])N(C1=C(C([H])=C([H])C(Cl)=C1[H])C([H])([H])C2([H])O)C([H])([H])C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H]
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03xr-0049000000-ac06441967db60352084
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0009000000-b0da57d8b6f58a6293fb
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-3019000000-0c620a7efadbc4d27784
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-02cr-1093000000-ce24ce9560ee3106b51d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ar9-5291000000-eadf971bb0b7dde11e90
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9030000000-da4a6c5b6dc028cad083
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-177.03116
predicted
DeepCCS 1.0 (2019)
[M+H]+178.85603
predicted
DeepCCS 1.0 (2019)
[M+Na]+184.76172
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.141 mg/mLALOGPS
logP3.83ALOGPS
logP3.65Chemaxon
logS-3.4ALOGPS
pKa (Strongest Acidic)14.28Chemaxon
pKa (Strongest Basic)9.2Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area26.71 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity96.93 m3·mol-1Chemaxon
Polarizability36.42 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon