Molecule

ID:106397

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₁N₃O₄
Molecular Mass
379.40914
Exact Mass
379.15320617
Charge
0
InChI
InChI=1S/C21H21N3O4/c1-13-9-20(26)28-18-11-15(7-8-16(13)18)23-21(27)17(24-19(25)12-22)10-14-5-3-2-4-6-14/h2-9,11,17H,10,12,22H2,1H3,(H,23,27)(H,24,25)/t17-/m0/s1
InChIKey
OXYDLMUFQZNZMD-KRWDZBQOSA-N
Canonic Smiles
NCC(=O)N[C@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)Cc1ccccc1
Isomeric Smiles
Cc1cc(=O)oc2c1ccc(NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)c2
Calculated Properties
JChem
Acid pKa
12.101134
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.7445705
LogD (pH = 7.4)
0.9436842
Log P
1.5161421
Molar Refractivity
105.9697
Polarizability
40.277176
Polar Surface Area
110.52
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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