Molecule

ID:36408

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₅N₃O₃
Molecular Mass
379.4522
Exact Mass
379.18959168
Charge
0
InChI
InChI=1S/C22H25N3O3/c26-21(17-25(18-22(27)28)20-9-5-2-6-10-20)24-15-13-23(14-16-24)12-11-19-7-3-1-4-8-19/h1-12H,13-18H2,(H,27,28)/b12-11+
InChIKey
RVNJRXUXCBQUQR-VAWYXSNFSA-N
Canonic Smiles
OC(=O)CN(c1ccccc1)CC(=O)N1CCN(CC1)/C=C/c1ccccc1
Isomeric Smiles
C(=O)(N1CCN(/C=C/c2ccccc2)CC1)CN(CC(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.9914649
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.47274116
LogD (pH = 7.4)
-0.49084783
Log P
0.5003529
Molar Refractivity
109.7822
Polarizability
41.43492
Polar Surface Area
64.09
Rotatable Bonds
7
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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