Molecule

ID:42005

General Information
Structure
Molecular Formula
C₁₃H₁₀ClNO₄
Molecular Mass
279.6758
Exact Mass
279.02983549
Charge
0
InChI
InChI=1S/C13H10ClNO4/c14-10-1-4-12(5-2-10)19-13-6-3-11(15(17)18)7-9(13)8-16/h1-7,16H,8H2
InChIKey
MVOOLOJTIUWDEW-UHFFFAOYSA-N
Canonic Smiles
OCc1cc(ccc1Oc1ccc(cc1)Cl)[N+](=O)[O-]
Isomeric Smiles
c1(ccc(cc1)Oc1c(cc(cc1)[N+](=O)[O-])CO)Cl
Calculated Properties
JChem
Acid pKa
14.276742
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.2502122
LogD (pH = 7.4)
3.250212
Log P
3.2502122
Molar Refractivity
71.2442
Polarizability
26.89174
Polar Surface Area
75.28
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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