Molecule

ID:5818

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈N₂O₂S
Molecular Mass
302.39132
Exact Mass
302.10889883
Charge
0
InChI
InChI=1S/C16H18N2O2S/c1-9(2)14-13(16(19)20)18-15(21-14)12-7-10-5-3-4-6-11(10)8-17-12/h3-6,9,12,17H,7-8H2,1-2H3,(H,19,20)/t12-/m0/s1
InChIKey
HCUGCUQZFBURHR-LBPRGKRZSA-N
Canonic Smiles
CC(c1sc(nc1C(=O)O)[C@H]1NCc2c(C1)cccc2)C
Isomeric Smiles
C(=O)(O)c1c(C(C)C)sc(n1)[C@H]1NCc2c(C1)cccc2
Calculated Properties
JChem
Acid pKa
2.5166035
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.1888679
LogD (pH = 7.4)
0.83255666
Log P
1.1935905
Molar Refractivity
82.445
Polarizability
31.73836
Polar Surface Area
62.22
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.09
LOG S
-4.49
Solubility (Water)
9.74e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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