Molecule

ID:3262

General Information
Structure
Molecular Formula
C₁₇H₂₃N₃O₆S
Molecular Mass
397.44602
Exact Mass
397.13075647
Charge
0
InChI
InChI=1S/C17H23N3O6S/c18-12(17(25)26)6-7-14(21)20-13(16(24)19-8-15(22)23)10-27-9-11-4-2-1-3-5-11/h1-5,12-13H,6-10,18H2,(H,19,24)(H,20,21)(H,22,23)(H,25,26)/t12-,13+/m0/s1
InChIKey
XYJWEQWNNKNSFU-QWHCGFSZSA-N
Canonic Smiles
O=C(N[C@@H](C(=O)NCC(=O)O)CSCc1ccccc1)CC[C@@H](C(=O)O)N
Isomeric Smiles
N[C@@H](CCC(=O)N[C@H](CSCc1ccccc1)C(=O)NCC(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
1.8076932
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-4.5988073
LogD (pH = 7.4)
-6.098536
Log P
-2.8800688
Molar Refractivity
98.4277
Polarizability
38.743004
Polar Surface Area
158.82
Rotatable Bonds
12
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.88
LOG S
-3.53
Solubility (Water)
1.16e-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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