Molecule

ID:36360

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₇N₃O₃
Molecular Mass
381.46808
Exact Mass
381.20524174
Charge
0
InChI
InChI=1S/C22H27N3O3/c26-21(16-25(17-22(27)28)20-9-5-2-6-10-20)23-19-11-13-24(14-12-19)15-18-7-3-1-4-8-18/h1-10,19H,11-17H2,(H,23,26)(H,27,28)
InChIKey
ZVOPEDMVIPWAGD-UHFFFAOYSA-N
Canonic Smiles
O=C(CN(c1ccccc1)CC(=O)O)NC1CCN(CC1)Cc1ccccc1
Isomeric Smiles
N(CC(=O)NC1CCN(Cc2ccccc2)CC1)(CC(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
4.0686164
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.5325754
LogD (pH = 7.4)
-0.54032767
Log P
-0.52425826
Molar Refractivity
109.4384
Polarizability
41.991825
Polar Surface Area
72.88
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
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Molecule Details
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References
Bioactivity
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