Molecule

ID:5854

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₃N₃O₅
Molecular Mass
385.41372
Exact Mass
385.16377085
Charge
0
InChI
InChI=1S/C20H23N3O5/c21-23(14-19(26)27)18(25)11-17(24)20(28)22(12-15-7-3-1-4-8-15)13-16-9-5-2-6-10-16/h1-10,17,24H,11-14,21H2,(H,26,27)/t17-/m0/s1
InChIKey
JGMMFVVACJREFE-KRWDZBQOSA-N
Canonic Smiles
O[C@H](C(=O)N(Cc1ccccc1)Cc1ccccc1)CC(=O)N(CC(=O)O)N
Isomeric Smiles
C(=O)(N(N)CC(=O)O)C[C@H](O)C(=O)N(Cc1ccccc1)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
3.7520154
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-1.3535976
LogD (pH = 7.4)
-2.7795684
Log P
0.055267602
Molar Refractivity
103.0036
Polarizability
39.6609
Polar Surface Area
124.17
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.35
LOG S
-4.12
Solubility (Water)
2.91e-02 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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