Molecule

ID:110758

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₂
Molecular Mass
161.15738
Exact Mass
161.04767847
Charge
0
InChI
InChI=1S/C9H7NO2/c1-7(12)8-3-2-4-9(5-8)10-6-11/h2-5H,1H3
InChIKey
JASTZOAHAWBRLM-UHFFFAOYSA-N
Canonic Smiles
O=C=Nc1cccc(c1)C(=O)C
Isomeric Smiles
CC(=O)c1cc(ccc1)N=C=O
Calculated Properties
JChem
Acid pKa
15.860491
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.440449
LogD (pH = 7.4)
1.440449
Log P
1.440449
Molar Refractivity
45.5328
Polarizability
16.380117
Polar Surface Area
46.5
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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