Molecule

ID:112232

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₂N₄O₄
Molecular Mass
382.41308
Exact Mass
382.1641052
Charge
0
InChI
InChI=1S/C20H22N4O4/c21-20(22)23-13-7-12-16(19(27)28)24(17(25)14-8-3-1-4-9-14)18(26)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13H2,(H,27,28)(H4,21,22,23)/t16-/m0/s1
InChIKey
YVYQVULBCFFYHH-INIZCTEOSA-N
Canonic Smiles
OC(=O)[C@@H](N(C(=O)c1ccccc1)C(=O)c1ccccc1)CCCNC(=N)N
Isomeric Smiles
NC(=N)NCCC[C@H](N(C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3180308
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
0.379563
LogD (pH = 7.4)
0.38188338
Log P
0.38186768
Molar Refractivity
114.2738
Polarizability
39.050587
Polar Surface Area
136.58
Rotatable Bonds
8
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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