Molecule

ID:37592

General Information
Structure
Molecular Formula
C₁₃H₁₄N₄OS
Molecular Mass
274.34146
Exact Mass
274.08883209
Charge
0
InChI
InChI=1S/C13H14N4OS/c1-8-2-4-10(5-3-8)17-7-9(6-11(17)18)12-15-16-13(14)19-12/h2-5,9H,6-7H2,1H3,(H2,14,16)
InChIKey
LXFQVUYPLJOOBY-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)N1CC(CC1=O)c1nnc(s1)N
Isomeric Smiles
N1(C(=O)CC(c2sc(nn2)N)C1)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
14.165036
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.1441216
LogD (pH = 7.4)
1.1441249
Log P
1.144125
Molar Refractivity
75.4192
Polarizability
27.602423
Polar Surface Area
72.11
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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