Metabolite Harmol
- Name
- Harmol
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 228.251
Monoisotopic: 228.089877634 - Chemical Formula
- C13H12N2O2
- InChI Key
- AVGHDEIZJIEIFK-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H12N2O2/c1-7-13-8(3-4-14-7)9-5-11(16)12(17-2)6-10(9)15-13/h3-6,15-16H,1-2H3
- IUPAC Name
- 7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-6-ol
- SMILES
- [H]N1C2=C(C([H])=C(O)C(OC([H])([H])[H])=C2[H])C2=C1C(=NC([H])=C2[H])C([H])([H])[H]
- Reactions
- Harmine Harmol
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 158.75182 predictedDeepCCS 1.0 (2019) [M+H]+ 161.14738 predictedDeepCCS 1.0 (2019) [M+Na]+ 167.0599 predictedDeepCCS 1.0 (2019) - External Links
- Wikipedia
- Harmol
- Predicted Properties
Property Value Source Water Solubility 0.143 mg/mL ALOGPS logP 2.52 ALOGPS logP 1.54 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 9.03 Chemaxon pKa (Strongest Basic) 6.54 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 58.14 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 64.35 m3·mol-1 Chemaxon Polarizability 24.44 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon