Molecule

ID:70239

General Information
Structure
MolImage
Molecular Formula
C₆H₅NO
Molecular Mass
107.11
Exact Mass
107.03711379
Charge
0
InChI
InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H
InChIKey
CSDSSGBPEUDDEE-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccccn1
Isomeric Smiles
c1(ccccn1)C=O
Calculated Properties
JChem
LogD (pH = 7.4)
1.14
LogD (pH = 5.5)
1.14
Log P
1.14
Rotatable Bonds
1
H Donor
0
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
3.52
Polar Surface Area
29.96
Polarizability
10.43
Molar Refractivity
30.10
LOG S
-0.32
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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