Molecule

ID:3573

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉N₃O₆S
Molecular Mass
357.38216
Exact Mass
357.09945634
Charge
0
InChI
InChI=1S/C14H19N3O6S/c1-6-5-24-12-9(11(19)17(12)10(6)14(22)23)16-8(18)4-2-3-7(15)13(20)21/h7,9,12H,2-5,15H2,1H3,(H,16,18)(H,20,21)(H,22,23)/t7-,9+,12-/m0/s1
InChIKey
NNQIJOYQWYKBOW-VMAXQDLPSA-N
Canonic Smiles
O=C(N[C@@H]1C(=O)N2[C@H]1SCC(=C2C(=O)O)C)CCC[C@@H](C(=O)O)N
Isomeric Smiles
CC1=C(N2[C@@H](SC1)[C@H](NC(=O)CCC[C@H](N)C(=O)O)C2=O)C(=O)O
Calculated Properties
JChem
Acid pKa
1.8398587
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-5.1012597
LogD (pH = 7.4)
-6.677094
Log P
-3.4991133
Molar Refractivity
84.501
Polarizability
33.082226
Polar Surface Area
150.03
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.34
LOG S
-2.15
Solubility (Water)
2.51e+00 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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