Molecule

ID:1888

General Information
Structure
MolImage
Molecular Formula
C₂₇H₂₉N₃O₅
Molecular Mass
475.53626
Exact Mass
475.21072104
Charge
0
InChI
InChI=1S/C27H29N3O5/c31-18-25(32)23(14-13-20-8-3-1-4-9-20)29-26(33)24(16-21-10-5-2-6-11-21)30-27(34)35-19-22-12-7-15-28-17-22/h1-12,15,17,23-24,31H,13-14,16,18-19H2,(H,29,33)(H,30,34)/t23-,24+/m0/s1
InChIKey
QCUBCTPTNWPFBC-BJKOFHAPSA-N
Canonic Smiles
OCC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1cccnc1)CCc1ccccc1
Isomeric Smiles
OCC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1cccnc1
Calculated Properties
JChem
Acid pKa
12.417804
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
3.0396848
LogD (pH = 7.4)
3.0984857
Log P
3.099307
Molar Refractivity
130.4101
Polarizability
50.836655
Polar Surface Area
117.62
Rotatable Bonds
13
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.58
LOG S
-4.99
Solubility (Water)
4.92e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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