Molecule
ID:121510
General Information
Molecular Formula
C₈H₇ClN₄O₄
Molecular Mass
258.61858
Exact Mass
258.0155824
Charge
0
InChI
InChI=1S/C8H7ClN4O4/c9-4-3-5(10-1-2-14)8(13(15)16)7-6(4)11-17-12-7/h3,10,14H,1-2H2
InChIKey
NNUHMROEIBTAEX-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(NCCO)cc(c2c1non2)Cl
Isomeric Smiles
c12c(c(cc(c1non2)Cl)NCCO)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
12.673994
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.2999735
LogD (pH = 7.4)
1.2999713
Log P
1.2999735
Molar Refractivity
60.7504
Polarizability
22.418001
Polar Surface Area
117.0
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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