Molecule

ID:35614

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇N₃O₂S
Molecular Mass
315.39008
Exact Mass
315.1041478
Charge
0
InChI
InChI=1S/C16H17N3O2S/c20-15(21)10-18-16(22)19(11-13-5-2-1-3-6-13)12-14-7-4-8-17-9-14/h1-9H,10-12H2,(H,18,22)(H,20,21)
InChIKey
WMDILDCVCVZUMV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CNC(=S)N(Cc1cccnc1)Cc1ccccc1
Isomeric Smiles
C(=S)(N(Cc1cnccc1)Cc1ccccc1)NCC(=O)O
Calculated Properties
JChem
Acid pKa
3.8232608
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.38088164
LogD (pH = 7.4)
-1.2204047
Log P
1.0037503
Molar Refractivity
88.9765
Polarizability
34.44373
Polar Surface Area
65.46
Rotatable Bonds
6
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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