Molecule

ID:37599

General Information
Structure
Molecular Formula
C₁₄H₁₆N₄OS
Molecular Mass
288.36804
Exact Mass
288.10448215
Charge
0
InChI
InChI=1S/C14H16N4OS/c1-2-9-3-5-11(6-4-9)18-8-10(7-12(18)19)13-16-17-14(15)20-13/h3-6,10H,2,7-8H2,1H3,(H2,15,17)
InChIKey
YGTGNYWGQHKKRZ-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc(cc1)N1CC(CC1=O)c1nnc(s1)N
Isomeric Smiles
N1(C(=O)CC(c2sc(nn2)N)C1)c1ccc(cc1)CC
Calculated Properties
JChem
Acid pKa
14.165036
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.5886903
LogD (pH = 7.4)
1.5886935
Log P
1.5886936
Molar Refractivity
80.0202
Polarizability
29.434864
Polar Surface Area
72.11
Rotatable Bonds
3
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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