Molecule

ID:14285

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₈N₂O₃S
Molecular Mass
330.40142
Exact Mass
330.10381345
Charge
0
InChI
InChI=1S/C17H18N2O3S/c1-9-3-5-11(16(21)22)12(7-9)15(20)19-17-18-13-6-4-10(2)8-14(13)23-17/h3-4,6,8,11-12H,5,7H2,1-2H3,(H,21,22)(H,18,19,20)
InChIKey
IVCSMRNUYHKNBU-UHFFFAOYSA-N
Canonic Smiles
CC1=CCC(C(C1)C(=O)Nc1nc2c(s1)cc(cc2)C)C(=O)O
Isomeric Smiles
c12c(sc(n1)NC(=O)C1C(CC=C(C1)C)C(=O)O)cc(cc2)C
Calculated Properties
JChem
Acid pKa
4.474479
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.7032292
LogD (pH = 7.4)
0.9368197
Log P
3.7665398
Molar Refractivity
89.3469
Polarizability
34.713055
Polar Surface Area
79.29
Rotatable Bonds
3
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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