Molecule
ID:121380
General Information
Molecular Formula
C₁₁H₁₀N₄O₃S
Molecular Mass
278.2871
Exact Mass
278.0473612
Charge
0
InChI
InChI=1S/C11H10N4O3S/c1-2-9-12-11-14(13-9)10(16)7-5-6(15(17)18)3-4-8(7)19-11/h3-5,10,16H,2H2,1H3
InChIKey
RJKILNTWEYTIDN-UHFFFAOYSA-N
Canonic Smiles
CCc1nn2c(n1)Sc1c(C2O)cc(cc1)[N+](=O)[O-]
Isomeric Smiles
n12c(nc(n2)CC)Sc2c(C1O)cc([N+](=O)[O-])cc2
Calculated Properties
JChem
Acid pKa
11.33464
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.1589222
LogD (pH = 7.4)
3.1588745
Log P
3.158925
Molar Refractivity
82.4534
Polarizability
26.195292
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
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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