Molecule

ID:84087

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₃ClN₂O₂
Molecular Mass
312.75032
Exact Mass
312.06655535
Charge
0
InChI
InChI=1S/C17H13ClN2O2/c1-11(20(21)22)10-14-12-6-3-5-9-16(12)19-17(14)13-7-2-4-8-15(13)18/h2-10,19H,1H3
InChIKey
GQUOHARUXXVZNW-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)/C(=C/c1c([nH]c2c1cccc2)c1ccccc1Cl)/C
Isomeric Smiles
[nH]1c(c(c2ccccc12)/C=C(/[N+](=O)[O-])\C)c1ccccc1Cl
Calculated Properties
JChem
Acid pKa
14.29463
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.4697204
LogD (pH = 7.4)
4.4697204
Log P
4.4697204
Molar Refractivity
88.7724
Polarizability
35.627453
Polar Surface Area
61.61
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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