Molecule

ID:22504

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉ClN₂O₂
Molecular Mass
272.68646
Exact Mass
272.03525522
Charge
0
InChI
InChI=1S/C14H9ClN2O2/c15-11-6-7-13(17(18)19)10-8-12(16-14(10)11)9-4-2-1-3-5-9/h1-8,16H
InChIKey
BMXATLYQHHUUFI-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c2c1[nH]c(c2)c1ccccc1)[N+](=O)[O-]
Isomeric Smiles
[nH]1c(cc2c(ccc(c12)Cl)[N+](=O)[O-])c1ccccc1
Calculated Properties
JChem
Acid pKa
11.686118
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.183263
LogD (pH = 7.4)
4.1832433
Log P
4.1832633
Molar Refractivity
74.2877
Polarizability
30.233309
Polar Surface Area
61.61
Rotatable Bonds
2
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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