Molecule

ID:26709

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇N₃OS
Molecular Mass
275.36928
Exact Mass
275.10923318
Charge
0
InChI
InChI=1S/C14H17N3OS/c1-3-11-9(2)19-13(15)12(11)14(18)17-8-10-5-4-6-16-7-10/h4-7H,3,8,15H2,1-2H3,(H,17,18)
InChIKey
JTVIASQDTMEDAY-UHFFFAOYSA-N
Canonic Smiles
CCc1c(C)sc(c1C(=O)NCc1cccnc1)N
Isomeric Smiles
c1(c(sc(c1CC)C)N)C(=O)NCc1cnccc1
Calculated Properties
JChem
Acid pKa
15.790242
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.8531973
LogD (pH = 7.4)
2.9247122
Log P
2.9257257
Molar Refractivity
78.1534
Polarizability
28.8619
Polar Surface Area
68.01
Rotatable Bonds
4
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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