Molecule

ID:79372

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₁ClN₂O₃
Molecular Mass
302.71244
Exact Mass
302.0458199
Charge
0
InChI
InChI=1S/C15H11ClN2O3/c16-14-8-7-13(18(20)21)10-11(14)6-9-15(19)17-12-4-2-1-3-5-12/h1-10H,(H,17,19)
InChIKey
VJEAKZGTUQXYMP-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccccc1)/C=C/c1cc(ccc1Cl)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(c(cc1)Cl)/C=C/C(=O)Nc1ccccc1)[O-]
Calculated Properties
JChem
Acid pKa
14.579083
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.114417
LogD (pH = 7.4)
4.114417
Log P
4.114417
Molar Refractivity
83.4667
Polarizability
30.234707
Polar Surface Area
74.92
Rotatable Bonds
4
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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