Molecule

ID:2325

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₈N₂O₄S
Molecular Mass
380.50162
Exact Mass
380.17697839
Charge
0
InChI
InChI=1S/C19H28N2O4S/c1-3-4-6-11-16(26)18(23)21-15(12-14-9-7-5-8-10-14)17(22)20-13(2)19(24)25/h5,7-10,13,15-16,26H,3-4,6,11-12H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/t13-,15-,16-/m0/s1
InChIKey
GOIYKVXXGCPHQU-BPUTZDHNSA-N
Canonic Smiles
CCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)Cc1ccccc1)S
Isomeric Smiles
S[C@@H](CCCCC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.825425
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
1.3337978
LogD (pH = 7.4)
-0.24384262
Log P
3.0115006
Molar Refractivity
102.5076
Polarizability
40.275517
Polar Surface Area
95.5
Rotatable Bonds
11
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.23
LOG S
-4.56
Solubility (Water)
1.04e-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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