Molecule

ID:12835

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀ClNO₂
Molecular Mass
187.6235
Exact Mass
187.04000625
Charge
0
InChI
InChI=1S/C8H9NO2.ClH/c10-6-1-2-8-7(5-6)9-3-4-11-8;/h1-2,5,9-10H,3-4H2;1H
InChIKey
GQUONSJRMSKBGP-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc2c(c1)NCCO2.Cl
Isomeric Smiles
c12c(OCCN2)ccc(c1)O.Cl
Calculated Properties
JChem
Acid pKa
10.15696
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.79916406
LogD (pH = 7.4)
0.81150097
Log P
0.8132624
Molar Refractivity
42.7269
Polarizability
15.710725
Polar Surface Area
41.49
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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