Molecule

ID:36847

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆N₄O₂S
Molecular Mass
304.36744
Exact Mass
304.09939677
Charge
0
InChI
InChI=1S/C14H16N4O2S/c1-4-18(5-2)14(20)12-9(3)10(8-16)13(21-12)17-11(19)6-7-15/h4-6H2,1-3H3,(H,17,19)
InChIKey
VBGUBNMLZTVULW-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)Nc1sc(c(c1C#N)C)C(=O)N(CC)CC
Isomeric Smiles
c1(c(c(c(C(=O)N(CC)CC)s1)C)C#N)NC(=O)CC#N
Calculated Properties
JChem
Acid pKa
9.957107
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.6211222
LogD (pH = 7.4)
1.6199933
Log P
1.6211368
Molar Refractivity
81.426
Polarizability
29.464722
Polar Surface Area
96.99
Rotatable Bonds
5
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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