Molecule

ID:74637

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₆ClN₃O₃
Molecular Mass
369.80164
Exact Mass
369.08801907
Charge
0
InChI
InChI=1S/C19H16ClN3O3/c20-17-7-6-15(23(25)26)11-13(17)5-8-19(24)21-10-9-14-12-22-18-4-2-1-3-16(14)18/h1-8,11-12,22H,9-10H2,(H,21,24)
InChIKey
JFAKOTDBVBAJIO-UHFFFAOYSA-N
Canonic Smiles
O=C(/C=C/c1cc(ccc1Cl)[N+](=O)[O-])NCCc1c[nH]c2c1cccc2
Isomeric Smiles
[N+](=O)(c1ccc(c(c1)/C=C/C(=O)NCCc1c[nH]c2c1cccc2)Cl)[O-]
Calculated Properties
JChem
Acid pKa
14.571292
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.208723
LogD (pH = 7.4)
4.2087445
Log P
4.208745
Molar Refractivity
102.3624
Polarizability
39.0984
Polar Surface Area
90.71
Rotatable Bonds
6
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
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Molecule Details
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References
Bioactivity
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