Molecule

ID:40958

General Information
Structure
Molecular Formula
C₁₅H₁₀ClNO₅
Molecular Mass
319.6966
Exact Mass
319.02475011
Charge
0
InChI
InChI=1S/C15H10ClNO5/c16-11-2-1-3-12(9-11)22-14-6-4-10(5-7-15(18)19)8-13(14)17(20)21/h1-9H,(H,18,19)/b7-5+
InChIKey
NWHKGGPZULUXDA-FNORWQNLSA-N
Canonic Smiles
OC(=O)/C=C/c1ccc(c(c1)[N+](=O)[O-])Oc1cccc(c1)Cl
Isomeric Smiles
c1c(Oc2cc(Cl)ccc2)c(cc(c1)/C=C/C(=O)O)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
2.7724998
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.5157129
LogD (pH = 7.4)
0.68426514
Log P
4.1804023
Molar Refractivity
81.4302
Polarizability
30.33856
Polar Surface Area
92.35
Rotatable Bonds
5
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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