Molecule

ID:85508

General Information
Structure
Molecular Formula
C₁₆H₁₃NO₃
Molecular Mass
267.27932
Exact Mass
267.08954328
Charge
0
InChI
InChI=1S/C16H13NO3/c1-12-5-7-13(8-6-12)9-10-16(18)14-3-2-4-15(11-14)17(19)20/h2-11H,1H3
InChIKey
CDRXRUCMKRIPTF-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)/C=C/C(=O)c1cccc(c1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cccc(c1)C(=O)/C=C/c1ccc(cc1)C)[O-]
Calculated Properties
JChem
Acid pKa
16.64365
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.343731
LogD (pH = 7.4)
4.343731
Log P
4.343731
Molar Refractivity
79.2429
Polarizability
28.946754
Polar Surface Area
62.89
Rotatable Bonds
4
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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