Molecule

ID:67477

General Information
Structure
Molecular Formula
C₆H₅ClN₂O₂
Molecular Mass
172.5691
Exact Mass
172.00395509
Charge
0
InChI
InChI=1S/C6H5ClN2O2/c7-4-2-1-3-5(8)6(4)9(10)11/h1-3H,8H2
InChIKey
YADOEPHJIBKBCN-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(N)cccc1Cl
Isomeric Smiles
Nc1c(c(ccc1)Cl)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
14.640103
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3383482
LogD (pH = 7.4)
2.3383486
Log P
2.3383486
Molar Refractivity
41.8837
Polarizability
15.3433
Polar Surface Area
69.16
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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