Molecule

ID:26927

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClN₂O₃
Molecular Mass
214.60578
Exact Mass
214.01451977
Charge
0
InChI
InChI=1S/C8H7ClN2O3/c9-5-8(12)10-6-3-1-2-4-7(6)11(13)14/h1-4H,5H2,(H,10,12)
InChIKey
XXWVCPLQFJVURO-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1ccccc1[N+](=O)[O-]
Isomeric Smiles
c1c(c(ccc1)[N+](=O)[O-])NC(=O)CCl
Calculated Properties
JChem
Acid pKa
10.760171
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6882819
LogD (pH = 7.4)
1.6881042
Log P
1.6882842
Molar Refractivity
51.9947
Polarizability
19.043354
Polar Surface Area
72.24
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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