Molecule

ID:105023

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₄N₄O₄
Molecular Mass
396.43966
Exact Mass
396.17975527
Charge
0
InChI
InChI=1S/C21H24N4O4/c22-20(23)24-11-5-10-18(19(26)27)25-21(28)29-12-17-15-8-3-1-6-13(15)14-7-2-4-9-16(14)17/h1-4,6-9,17-18H,5,10-12H2,(H,25,28)(H,26,27)(H4,22,23,24)/t18-/m0/s1
InChIKey
DVBUCBXGDWWXNY-SFHVURJKSA-N
Canonic Smiles
NC(=N)NCCC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
NC(=N)NCCC[C@H](NC(=O)OCC1c2c(cccc2)c2c1cccc2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5156403
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
0.48643443
LogD (pH = 7.4)
0.4900955
Log P
0.49010673
Molar Refractivity
118.0029
Polarizability
42.522808
Polar Surface Area
137.53
Rotatable Bonds
9
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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