Molecule
ID:121381
General Information
Molecular Formula
C₁₅H₁₀N₄O₃S
Molecular Mass
326.3299
Exact Mass
326.0473612
Charge
0
InChI
InChI=1S/C15H10N4O3S/c20-14-11-8-10(19(21)22)6-7-12(11)23-15-16-13(17-18(14)15)9-4-2-1-3-5-9/h1-8,14,20H
InChIKey
RLAXEQZJDNGASU-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc2c(c1)C(O)n1c(S2)nc(n1)c1ccccc1
Isomeric Smiles
n12c(nc(n1)c1ccccc1)Sc1c(C2O)cc([N+](=O)[O-])cc1
Calculated Properties
JChem
Acid pKa
11.32876
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
4.353294
LogD (pH = 7.4)
4.353244
Log P
4.353295
Molar Refractivity
108.6132
Polarizability
32.780437
Polar Surface Area
96.76
Rotatable Bonds
2
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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