Molecule

ID:136152

General Information
Structure
MolImage
Molecular Formula
C₆H₅NO
Molecular Mass
113.06592903
Exact Mass
113.05724281
Charge
0
InChI
InChI=1S/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H/i1+1,2+1,3+1,4+1,5+1,6+1
InChIKey
NLRKCXQQSUWLCH-IDEBNGHGSA-N
Canonic Smiles
O=N[13c]1[13cH][13cH][13cH][13cH][13cH]1
Isomeric Smiles
[13cH]1[13cH][13cH][13c]([13cH][13cH]1)N=O
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.0509439
LogD (pH = 7.4)
2.0509539
Log P
2.0509539
Molar Refractivity
31.6314
Polarizability
11.329151
Polar Surface Area
29.43
Rotatable Bonds
1
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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