Molecule

ID:1640

General Information
Structure
Molecular Formula
C₂₇H₂₈N₂O₅
Molecular Mass
460.52162
Exact Mass
460.19982201
Charge
0
InChI
InChI=1S/C27H28N2O5/c30-18-25(31)23(16-20-10-4-1-5-11-20)28-26(32)24(17-21-12-6-2-7-13-21)29-27(33)34-19-22-14-8-3-9-15-22/h1-15,23-24,30H,16-19H2,(H,28,32)(H,29,33)/t23-,24-/m0/s1
InChIKey
OACUXIVGLLCILS-ZEQRLZLVSA-N
Canonic Smiles
OCC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)Cc1ccccc1
Isomeric Smiles
OCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
12.535778
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
3.8724108
LogD (pH = 7.4)
3.872408
Log P
3.8724108
Molar Refractivity
127.966
Polarizability
49.888016
Polar Surface Area
104.73
Rotatable Bonds
12
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.72
LOG S
-5.47
Solubility (Water)
1.55e-03 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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