Molecule

ID:74599

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₄O₃S
Molecular Mass
294.32956
Exact Mass
294.07866133
Charge
0
InChI
InChI=1S/C12H14N4O3S/c17-9-14-5-7-15(8-6-14)12(20)13-10-1-3-11(4-2-10)16(18)19/h1-4,9H,5-8H2,(H,13,20)
InChIKey
NLRIKMMRAZECJZ-UHFFFAOYSA-N
Canonic Smiles
O=CN1CCN(CC1)C(=S)Nc1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1ccc(cc1)NC(=S)N1CCN(CC1)C=O)[O-]
Calculated Properties
JChem
Acid pKa
9.259609
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1798595
LogD (pH = 7.4)
1.1742713
Log P
1.1799318
Molar Refractivity
80.5375
Polarizability
29.4605
Polar Surface Area
81.4
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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