Molecule

ID:101997

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N₅S
Molecular Mass
275.37258
Exact Mass
275.12046657
Charge
0
InChI
InChI=1S/C13H17N5S/c1-15-13(19)18-6-2-5-17(7-8-18)12-4-3-11(9-14)10-16-12/h3-4,10H,2,5-8H2,1H3,(H,15,19)
InChIKey
GKJXCQHGIYRYHF-UHFFFAOYSA-N
Canonic Smiles
CNC(=S)N1CCCN(CC1)c1ccc(cn1)C#N
Isomeric Smiles
C(=S)(N1CCN(c2ncc(C#N)cc2)CCC1)NC
Calculated Properties
JChem
Acid pKa
14.350552
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.22769
LogD (pH = 7.4)
1.2281365
Log P
1.2281448
Molar Refractivity
81.1158
Polarizability
30.270126
Polar Surface Area
55.19
Rotatable Bonds
1
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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