Molecule

ID:55892

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₄N₄O₃
Molecular Mass
368.42956
Exact Mass
368.18484065
Charge
0
InChI
InChI=1S/C20H24N4O3/c1-22-17-8-11-23(12-14-4-6-15(7-5-14)20(26)27)13-16(17)18(21-22)19(25)24-9-2-3-10-24/h4-7H,2-3,8-13H2,1H3,(H,26,27)
InChIKey
UNPSWPMSEJJPIF-UHFFFAOYSA-N
Canonic Smiles
O=C(c1nn(c2c1CN(CC2)Cc1ccc(cc1)C(=O)O)C)N1CCCC1
Isomeric Smiles
C1CN(Cc2c1n(nc2C(=O)N1CCCC1)C)Cc1ccc(cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7000227
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.0499725
LogD (pH = 7.4)
-1.3854653
Log P
-1.0572085
Molar Refractivity
114.7112
Polarizability
38.398396
Polar Surface Area
78.67
Rotatable Bonds
4
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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