Molecule

ID:5838

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₈N₄O₃S
Molecular Mass
382.43622
Exact Mass
382.10996146
Charge
0
InChI
InChI=1S/C19H18N4O3S/c1-10(24)12-4-5-15(26-2)17(18(12)25)13-7-14(13)22-19(27)23-16-6-3-11(8-20)9-21-16/h3-6,9,13-14,25H,7H2,1-2H3,(H2,21,22,23,27)/t13-,14+/m0/s1
InChIKey
FSRLCMRWYUJTNT-UONOGXRCSA-N
Canonic Smiles
COc1ccc(c(c1[C@H]1C[C@H]1NC(=S)Nc1ccc(cn1)C#N)O)C(=O)C
Isomeric Smiles
c1(cnc(cc1)NC(=S)N[C@@H]1C[C@@H]1c1c(ccc(c1O)C(=O)C)OC)C#N
Calculated Properties
JChem
Acid pKa
9.8136635
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
2.9345658
LogD (pH = 7.4)
2.9329343
Log P
2.9345899
Molar Refractivity
106.9882
Polarizability
40.065563
Polar Surface Area
107.27
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.07
LOG S
-4.46
Solubility (Water)
1.32e-02 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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