Molecule

ID:5616

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₈N₄O₃S₂
Molecular Mass
414.50122
Exact Mass
414.08203246
Charge
0
InChI
InChI=1S/C19H18N4O3S2/c24-16(21-17-22-23-19(27)28-17)11-15(14-9-5-2-6-10-14)20-18(25)26-12-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,20,25)(H,23,27)(H,21,22,24)/t15-/m1/s1
InChIKey
AWAKNMKLVLWIIQ-OAHLLOKOSA-N
Canonic Smiles
O=C(C[C@H](c1ccccc1)NC(=O)OCc1ccccc1)Nc1nnc(s1)S
Isomeric Smiles
c1(sc(nn1)S)NC(=O)C[C@H](c1ccccc1)NC(=O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
6.8031993
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
3.687166
LogD (pH = 7.4)
3.0725048
Log P
3.7074435
Molar Refractivity
111.2305
Polarizability
41.86028
Polar Surface Area
93.21
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.56
LOG S
-5.13
Solubility (Water)
3.06e-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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