Molecule

ID:71203

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₂
Molecular Mass
175.18396
Exact Mass
175.06332853
Charge
0
InChI
InChI=1S/C10H9NO2/c1-13-8-2-3-9-7(6-8)4-5-11-10(9)12/h2-6H,1H3,(H,11,12)
InChIKey
DDLJWWYULDUBGA-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)ccnc2O
Isomeric Smiles
c1(nccc2cc(ccc12)OC)O
Calculated Properties
JChem
Acid pKa
11.9243765
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8782547
LogD (pH = 7.4)
1.878258
Log P
1.8782711
Molar Refractivity
49.1089
Polarizability
20.070688
Polar Surface Area
42.35
Rotatable Bonds
1
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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