Molecule

ID:103103

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₉N₃O₅S
Molecular Mass
365.40416
Exact Mass
365.10454172
Charge
0
InChI
InChI=1S/C16H17N3O4S.H2O/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9;/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23);1H2/t10-,11-,15-;/m1./s1
InChIKey
AVGYWQBCYZHHPN-CYJZLJNKSA-N
Canonic Smiles
N[C@H](c1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C.O
Isomeric Smiles
O=C1N2C(=C(CS[C@@H]2[C@@H]1NC(=O)[C@@H](c1ccccc1)N)C)C(=O)O.O
Calculated Properties
JChem
LogD (pH = 7.4)
-2.50
LogD (pH = 5.5)
-2.14
Log P
-2.14
Rotatable Bonds
4
H Donor
3
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
3.26
Polar Surface Area
112.73
Polarizability
34.92
Molar Refractivity
88.97
LOG S
-3.96
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
References
Bioactivity
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