Molecule

ID:83422

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀ClN₃O₄
Molecular Mass
307.6892
Exact Mass
307.0359835
Charge
0
InChI
InChI=1S/C13H10ClN3O4/c14-9-6-10(12(18)7-11(9)17(20)21)16-13(19)15-8-4-2-1-3-5-8/h1-7,18H,(H2,15,16,19)
InChIKey
ASMCVDDUQQZBFK-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cc(Cl)c(cc1O)[N+](=O)[O-])Nc1ccccc1
Isomeric Smiles
[N+](=O)(c1cc(c(cc1Cl)NC(=O)Nc1ccccc1)O)[O-]
Calculated Properties
JChem
Acid pKa
7.1977987
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
3.3505654
LogD (pH = 7.4)
2.9508204
Log P
3.3591187
Molar Refractivity
80.1632
Polarizability
28.573809
Polar Surface Area
107.18
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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