Molecule

ID:3106

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁N₃O₆S
Molecular Mass
347.38734
Exact Mass
347.11510641
Charge
0
InChI
InChI=1S/C13H21N3O6S/c1-2-8(13(21)22)16-11(18)9(6-23)15-10(17)5-3-4-7(14)12(19)20/h2,7-9,23H,1,3-6,14H2,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/t7-,8+,9+/m0/s1
InChIKey
JJJCGQKXGIRXKN-DJLDLDEBSA-N
Canonic Smiles
SC[C@H](C(=O)N[C@@H](C(=O)O)C=C)NC(=O)CCC[C@@H](C(=O)O)N
Isomeric Smiles
N[C@@H](CCCC(=O)N[C@H](CS)C(=O)N[C@H](C=C)C(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
1.9372203
H Acceptors
7
H Donor
6
LogD (pH = 5.5)
-5.1641393
LogD (pH = 7.4)
-6.6975613
Log P
-3.497163
Molar Refractivity
82.6239
Polarizability
32.656895
Polar Surface Area
158.82
Rotatable Bonds
11
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.9
LOG S
-2.58
Solubility (Water)
9.05e-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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