Molecule
ID:35519
General Information
Molecular Formula
C₁₅H₁₈N₂O₂S
Molecular Mass
290.38062
Exact Mass
290.10889883
Charge
0
InChI
InChI=1S/C15H18N2O2S/c1-9-6-10(2)13-12(7-9)20-15(16-13)17-5-3-4-11(8-17)14(18)19/h6-7,11H,3-5,8H2,1-2H3,(H,18,19)
InChIKey
JHHXXMVNRCNQFH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN(C1)c1sc2c(n1)c(C)cc(c2)C
Isomeric Smiles
c1(nc2c(s1)cc(cc2C)C)N1CC(C(=O)O)CCC1
Calculated Properties
JChem
Acid pKa
4.8389463
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.3959746
LogD (pH = 7.4)
1.6263624
Log P
4.0500994
Molar Refractivity
79.3409
Polarizability
31.101824
Polar Surface Area
53.43
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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