Molecule

ID:10728

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO
Molecular Mass
145.15798
Exact Mass
145.05276385
Charge
0
InChI
InChI=1S/C9H7NO/c11-8-4-3-7-2-1-5-10-9(7)6-8/h1-6,11H
InChIKey
XCRPPAPDRUBKRJ-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc2c(c1)nccc2
Isomeric Smiles
c1c(cc2c(c1)cccn2)O
Calculated Properties
JChem
LogD (pH = 7.4)
1.81
LogD (pH = 5.5)
1.73
Log P
1.83
Rotatable Bonds
0
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
8.82
Polar Surface Area
33.12
Polarizability
14.95
Molar Refractivity
41.96
LOG S
-1.58
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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