Molecule

ID:4542

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₃N₃O₆S
Molecular Mass
385.43532
Exact Mass
385.13075647
Charge
0
InChI
InChI=1S/C16H23N3O6S/c1-16(2,3)25-15(21)19-9-11-7-12(18-26(22,23)24)6-5-10(11)8-13(19)14(20)17-4/h5-7,13,18H,8-9H2,1-4H3,(H,17,20)(H,22,23,24)/t13-/m0/s1
InChIKey
PPSSYXOFPICMQD-ZDUSSCGKSA-N
Canonic Smiles
CNC(=O)[C@@H]1Cc2ccc(cc2CN1C(=O)OC(C)(C)C)NS(=O)(=O)O
Isomeric Smiles
OS(=O)(=O)Nc1ccc2c(c1)CN(C(=O)OC(C)(C)C)[C@H](C(=O)NC)C2
Calculated Properties
JChem
Acid pKa
-1.3696325
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.923075
LogD (pH = 7.4)
-1.9230887
Log P
0.45330998
Molar Refractivity
94.082
Polarizability
37.192074
Polar Surface Area
125.04
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.43
LOG S
-3.55
Solubility (Water)
1.10e-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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