Molecule

ID:127395

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₇N₃OS
Molecular Mass
311.40138
Exact Mass
311.10923318
Charge
0
InChI
InChI=1S/C17H17N3OS/c1-17(13-9-5-3-6-10-13)15(21)20(16(18-17)22-2)19-14-11-7-4-8-12-14/h3-12,19H,1-2H3/t17-/m0/s1
InChIKey
LMVPQMGRYSRMIW-KRWDZBQOSA-N
Canonic Smiles
CSC1=N[C@@](C(=O)N1Nc1ccccc1)(C)c1ccccc1
Isomeric Smiles
O=C1N(Nc2ccccc2)C(=N[C@]1(c1ccccc1)C)SC
Calculated Properties
JChem
LogD (pH = 7.4)
4.74
LogD (pH = 5.5)
4.74
Log P
4.74
Rotatable Bonds
4
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
0.98
Polar Surface Area
44.70
Polarizability
32.64
Molar Refractivity
91.10
LOG S
-4.49
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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