Molecule

ID:42176

General Information
Structure
MolImage
Molecular Formula
C₈H₅Cl₂NO₄
Molecular Mass
250.0356
Exact Mass
248.95956301
Charge
0
InChI
InChI=1S/C8H5Cl2NO4/c9-5-1-4(2-8(12)13)7(11(14)15)3-6(5)10/h1,3H,2H2,(H,12,13)
InChIKey
NIBVBDGBJQMRNF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1cc(Cl)c(cc1[N+](=O)[O-])Cl
Isomeric Smiles
c1(c(cc(c(c1)CC(=O)O)[N+](=O)[O-])Cl)Cl
Calculated Properties
JChem
Acid pKa
2.7044704
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.036388475
LogD (pH = 7.4)
-0.7417463
Log P
2.7590675
Molar Refractivity
54.2999
Polarizability
20.473753
Polar Surface Area
83.12
Rotatable Bonds
3
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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