Molecule

ID:35969

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅N₃O₂S
Molecular Mass
277.3421
Exact Mass
277.08849774
Charge
0
InChI
InChI=1S/C13H15N3O2S/c1-9-8-10(16(17)18)4-5-11(9)15-7-6-13(2,3)14-12(15)19/h4-8H,1-3H3,(H,14,19)
InChIKey
FIJMRTNYGRRNNV-UHFFFAOYSA-N
Canonic Smiles
SC1=NC(C)(C)C=CN1c1ccc(cc1C)[N+](=O)[O-]
Isomeric Smiles
N1(C(=NC(C=C1)(C)C)S)c1c(cc([N+](=O)[O-])cc1)C
Calculated Properties
JChem
Acid pKa
6.5339904
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.8427262
LogD (pH = 7.4)
3.1617117
Log P
3.8848104
Molar Refractivity
79.6799
Polarizability
28.980759
Polar Surface Area
61.42
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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