Molecule

ID:130929

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₁N₃O₂
Molecular Mass
347.41034
Exact Mass
347.16337693
Charge
0
InChI
InChI=1S/C21H21N3O2/c22-14-20(25)24-19(12-15-6-2-1-3-7-15)21(26)23-18-11-10-16-8-4-5-9-17(16)13-18/h1-11,13,19H,12,14,22H2,(H,23,26)(H,24,25)
InChIKey
YABDXPBHLDPMOA-UHFFFAOYSA-N
Canonic Smiles
NCC(=O)NC(C(=O)Nc1ccc2c(c1)cccc2)Cc1ccccc1
Isomeric Smiles
c1ccc(cc1)CC(C(=O)Nc1ccc2ccccc2c1)NC(=O)CN
Calculated Properties
JChem
Molar Refractivity
102.6473
Acid pKa
12.561362
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.13539185
LogD (pH = 7.4)
1.8236612
Log P
2.3961105
Polarizability
40.601578
Polar Surface Area
84.22
Rotatable Bonds
6
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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