Molecule

ID:2311

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₃N₃O₆S
Molecular Mass
361.41392
Exact Mass
361.13075647
Charge
0
InChI
InChI=1S/C14H23N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h8-9,11,24H,1,3-6,15H2,2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t8-,9-,11+/m0/s1
InChIKey
BGZJEMYSINIAHS-ATZCPNFKSA-N
Canonic Smiles
SC[C@@H](C(=O)N[C@@H](C(=O)O)C(=C)C)NC(=O)CCC[C@@H](C(=O)O)N
Isomeric Smiles
CC(=C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
1.9381826
H Acceptors
7
H Donor
6
LogD (pH = 5.5)
-4.859837
LogD (pH = 7.4)
-6.4264135
Log P
-3.2452745
Molar Refractivity
86.9059
Polarizability
34.47706
Polar Surface Area
158.82
Rotatable Bonds
11
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.75
LOG S
-2.64
Solubility (Water)
8.19e-01 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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