Molecule
ID:121409
General Information
Molecular Formula
C₁₀H₈N₄O₃S
Molecular Mass
264.26052
Exact Mass
264.03171114
Charge
0
InChI
InChI=1S/C10H8N4O3S/c1-5-11-10-13(12-5)9(15)7-4-6(14(16)17)2-3-8(7)18-10/h2-4,9,15H,1H3
InChIKey
PFLLBKLYBNWSSC-UHFFFAOYSA-N
Canonic Smiles
Cc1nn2c(n1)Sc1c(C2O)cc(cc1)[N+](=O)[O-]
Isomeric Smiles
n12c(nc(n2)C)Sc2c(C1O)cc([N+](=O)[O-])cc2
Calculated Properties
JChem
Acid pKa
11.335285
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.5099518
LogD (pH = 7.4)
2.5099049
Log P
2.5099552
Molar Refractivity
77.8265
Polarizability
24.373156
Polar Surface Area
96.76
Rotatable Bonds
1
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
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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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