Molecule

ID:4493

General Information
Structure
Molecular Formula
C₂₀H₂₂N₂O₅
Molecular Mass
370.39908
Exact Mass
370.15287181
Charge
0
InChI
InChI=1S/C20H22N2O5/c23-15-6-3-4-12(9-15)8-14(11-18(25)22-27)20(26)21-19-16-7-2-1-5-13(16)10-17(19)24/h1-7,9,14,17,19,23-24,27H,8,10-11H2,(H,21,26)(H,22,25)/t14-,17-,19+/m1/s1
InChIKey
VXDKQRWTOJFQKH-BJZITVGISA-N
Canonic Smiles
ONC(=O)C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1cccc(c1)O
Isomeric Smiles
c1cccc2c1C[C@H]([C@H]2NC(=O)[C@H](Cc1cccc(c1)O)CC(=O)NO)O
Calculated Properties
JChem
Acid pKa
8.794543
H Acceptors
5
H Donor
5
LogD (pH = 5.5)
1.2194941
LogD (pH = 7.4)
1.2025212
Log P
1.2197134
Molar Refractivity
98.649
Polarizability
38.21119
Polar Surface Area
118.89
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.7
LOG S
-3.36
Solubility (Water)
1.62e-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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