Molecule

ID:71903

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₄S₂
Molecular Mass
278.39636
Exact Mass
278.06598847
Charge
0
InChI
InChI=1S/C12H14N4S2/c1-15(2)9-5-3-8(4-6-9)11-16-10(7-17-11)18-12(13)14-16/h3-7,11H,1-2H3,(H2,13,14)
InChIKey
SMJCVSDZUXCMQN-UHFFFAOYSA-N
Canonic Smiles
CN(c1ccc(cc1)C1SC=c2n1nc(s2)N)C
Isomeric Smiles
s1c(nn2c1=CSC2c1ccc(cc1)N(C)C)N
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.0957625
LogD (pH = 7.4)
2.565315
Log P
2.5746922
Molar Refractivity
89.4147
Polarizability
29.985786
Polar Surface Area
44.86
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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