Molecule

ID:38727

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₃N₃O₅
Molecular Mass
397.42442
Exact Mass
397.16377085
Charge
0
InChI
InChI=1S/C21H23N3O5/c22-20(27)23-11-5-10-18(19(25)26)24-21(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,24,28)(H,25,26)(H3,22,23,27)
InChIKey
NBMSMZSRTIOFOK-UHFFFAOYSA-N
Canonic Smiles
NC(=O)NCCCC(C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C(=O)(NCCCC(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)N
Calculated Properties
JChem
Acid pKa
3.7639964
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
0.21717218
LogD (pH = 7.4)
-1.3243992
Log P
1.9541488
Molar Refractivity
105.4088
Polarizability
41.877293
Polar Surface Area
130.75
Rotatable Bonds
9
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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