Molecule

ID:106656

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₆N₄O₃S
Molecular Mass
414.52114
Exact Mass
414.17256171
Charge
0
InChI
InChI=1S/C21H26N4O3S/c22-20(23)24-13-7-12-18(19(26)29-15-17-10-5-2-6-11-17)25-21(27)28-14-16-8-3-1-4-9-16/h1-6,8-11,18H,7,12-15H2,(H,25,27)(H4,22,23,24)/t18-/m0/s1
InChIKey
FUGAPOARIHJRAG-SFHVURJKSA-N
Canonic Smiles
NC(=N)NCCC[C@@H](C(=O)SCc1ccccc1)NC(=O)OCc1ccccc1
Isomeric Smiles
NC(=N)NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)SCc1ccccc1
Calculated Properties
JChem
Acid pKa
13.583505
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
0.77945906
LogD (pH = 7.4)
0.7825816
Log P
3.0738904
Molar Refractivity
125.3297
Polarizability
44.572483
Polar Surface Area
117.3
Rotatable Bonds
12
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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