Molecule

ID:36469

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃O₂S
Molecular Mass
263.31552
Exact Mass
263.07284767
Charge
0
InChI
InChI=1S/C12H13N3O2S/c1-12(2)7-8-14(11(18)13-12)9-3-5-10(6-4-9)15(16)17/h3-8H,1-2H3,(H,13,18)
InChIKey
SIEKRDFKZRKDGT-UHFFFAOYSA-N
Canonic Smiles
SC1=NC(C)(C)C=CN1c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
C1(=NC(C=CN1c1ccc([N+](=O)[O-])cc1)(C)C)S
Calculated Properties
JChem
Acid pKa
6.4787173
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.328829
LogD (pH = 7.4)
2.6152158
Log P
3.3713892
Molar Refractivity
74.6387
Polarizability
27.218851
Polar Surface Area
61.42
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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