Molecule

ID:83271

General Information
Structure
Molecular Formula
C₁₅H₁₂ClN₅O₅
Molecular Mass
377.73928
Exact Mass
377.05269619
Charge
0
InChI
InChI=1S/C15H12ClN5O5/c16-14-5-4-13(21(25)26)6-10(14)8-18-19-15(22)9-17-11-2-1-3-12(7-11)20(23)24/h1-8,17H,9H2,(H,19,22)
InChIKey
JFWRYQYCPZNMDT-UHFFFAOYSA-N
Canonic Smiles
O=C(CNc1cccc(c1)[N+](=O)[O-])N/N=C/c1cc(ccc1Cl)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(c(cc1)Cl)/C=N/NC(=O)CNc1cccc(c1)[N+](=O)[O-])[O-]
Calculated Properties
JChem
Acid pKa
11.694893
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
2.74032
LogD (pH = 7.4)
2.7403069
Log P
2.7403264
Molar Refractivity
96.7119
Polarizability
34.324314
Polar Surface Area
145.13
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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