Molecule

ID:106403

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₃N₃O₆
Molecular Mass
425.43452
Exact Mass
425.15868547
Charge
0
InChI
InChI=1S/C22H23N3O6/c1-12-8-20(28)31-19-10-14(4-7-16(12)19)24-22(30)18(25-21(29)17(23)11-26)9-13-2-5-15(27)6-3-13/h2-8,10,17-18,26-27H,9,11,23H2,1H3,(H,24,30)(H,25,29)/t17-,18-/m0/s1
InChIKey
IZBGRBDFCWTGBH-ROUUACIJSA-N
Canonic Smiles
OC[C@@H](C(=O)N[C@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)Cc1ccc(cc1)O)N
Isomeric Smiles
Cc1cc(=O)oc2c1ccc(NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@@H](N)CO)c2
Calculated Properties
JChem
Acid pKa
9.506954
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
-1.2746508
LogD (pH = 7.4)
0.350532
Log P
0.6017832
Molar Refractivity
113.9882
Polarizability
43.382504
Polar Surface Area
150.98
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation