Molecule

ID:9995

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO
Molecular Mass
145.15798
Exact Mass
145.05276385
Charge
0
InChI
InChI=1S/C9H7NO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6H2
InChIKey
ZJRCIQAMTAINCB-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)c1ccccc1
Isomeric Smiles
O=C(CC#N)c1ccccc1
Calculated Properties
JChem
LogD (pH = 7.4)
1.48
LogD (pH = 5.5)
1.48
Log P
1.48
Rotatable Bonds
2
H Donor
0
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
13.95
Polar Surface Area
40.86
Polarizability
15.03
Molar Refractivity
41.78
LOG S
-1.88
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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