Molecule

ID:87038

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO
Molecular Mass
133.14728
Exact Mass
133.05276385
Charge
0
InChI
InChI=1S/C8H7NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4H,5H2,(H,9,10)
InChIKey
JYGFTBXVXVMTGB-UHFFFAOYSA-N
Canonic Smiles
O=C1Cc2c(N1)cccc2
Isomeric Smiles
N1c2c(cccc2)CC1=O
Calculated Properties
JChem
LogD (pH = 7.4)
1.07
LogD (pH = 5.5)
1.07
Log P
1.07
Rotatable Bonds
0
H Donor
1
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
11.68
Polar Surface Area
29.10
Polarizability
13.70
Molar Refractivity
39.58
LOG S
-1.16
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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