Molecule

ID:3223

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₅N₃O₁₀S
Molecular Mass
499.4916
Exact Mass
499.12606502
Charge
0
InChI
InChI=1S/C20H25N3O10S/c24-16(25)8-7-14(20(30)31)22-18(28)12-3-5-13(6-4-12)34(32,33)23-11-1-2-15(23)19(29)21-10-9-17(26)27/h3-6,14-15H,1-2,7-11H2,(H,21,29)(H,22,28)(H,24,25)(H,26,27)(H,30,31)/t14-,15+/m1/s1
InChIKey
SRAHBOKVSSZEHQ-CABCVRRESA-N
Canonic Smiles
OC(=O)CCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(cc1)C(=O)N[C@@H](C(=O)O)CCC(=O)O
Isomeric Smiles
OC(=O)CCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(cc1)C(=O)N[C@H](CCC(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
2.580334
H Acceptors
10
H Donor
5
LogD (pH = 5.5)
-7.657664
LogD (pH = 7.4)
-11.21633
Log P
-0.9779915
Molar Refractivity
114.2271
Polarizability
44.821182
Polar Surface Area
207.48
Rotatable Bonds
11
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.89
LOG S
-3.15
Solubility (Water)
3.53e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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