Molecule

ID:91129

General Information
Structure
Molecular Formula
C₇H₅ClN₂O₄
Molecular Mass
216.5786
Exact Mass
215.99378433
Charge
0
InChI
InChI=1S/C7H5ClN2O4/c1-4-2-5(8)7(10(13)14)3-6(4)9(11)12/h2-3H,1H3
InChIKey
KPDPGZNHKMJEFZ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc([N+](=O)[O-])c(cc1C)Cl
Isomeric Smiles
Clc1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.9706802
LogD (pH = 7.4)
2.9706802
Log P
2.9706802
Molar Refractivity
48.545
Polarizability
17.985336
Polar Surface Area
86.28
Rotatable Bonds
2
Lipinski's Rule of Five
true
Acid pKa
19.757036
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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