Molecule

ID:4480

General Information
Structure
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Molecular Formula
C₁₃H₈Cl₂N₂O₄
Molecular Mass
327.11962
Exact Mass
325.98611211
Charge
0
InChI
InChI=1S/C13H8Cl2N2O4/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19)
InChIKey
RJMUSRYZPJIFPJ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)C(=O)Nc1ccc(cc1Cl)[N+](=O)[O-])O
Isomeric Smiles
c1cc(c(cc1[N+](=O)[O-])Cl)NC(=O)c1c(ccc(c1)Cl)O
Calculated Properties
JChem
Acid pKa
6.8910413
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.8924754
LogD (pH = 7.4)
3.2942405
Log P
3.909639
Molar Refractivity
79.5025
Polarizability
29.329649
Polar Surface Area
92.47
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.49
LOG S
-4.61
Solubility (Water)
7.99e-03 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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