Molecule

ID:79107

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇Cl₂N₃O₄
Molecular Mass
304.08628
Exact Mass
302.98136108
Charge
0
InChI
InChI=1S/C10H7Cl2N3O4/c11-8(9(12)10(16)17)5-13-14-6-1-3-7(4-2-6)15(18)19/h1-5,14H,(H,16,17)
InChIKey
IPZTWAULIXCHDE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)/C(=C(/C=N/Nc1ccc(cc1)[N+](=O)[O-])\Cl)/Cl
Isomeric Smiles
[N+](=O)(c1ccc(cc1)N/N=C/C(=C(/C(=O)O)\Cl)/Cl)[O-]
Calculated Properties
JChem
Acid pKa
3.096226
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.23348369
LogD (pH = 7.4)
-0.8326442
Log P
2.3376236
Molar Refractivity
72.3266
Polarizability
25.679949
Polar Surface Area
107.51
Rotatable Bonds
5
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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