Molecule

ID:34170

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₇N₃O₂
Molecular Mass
341.44728
Exact Mass
341.21032712
Charge
0
InChI
InChI=1S/C20H27N3O2/c1-15-2-4-16(5-3-15)17-12-19(24)18(20(25)13-17)14-22-8-11-23-9-6-21-7-10-23/h2-5,14,17,21-22H,6-13H2,1H3/b18-14-
InChIKey
SZWZTRVBYFUXEB-JXAWBTAJSA-N
Canonic Smiles
O=C1CC(CC(=O)/C/1=C\NCCN1CCNCC1)c1ccc(cc1)C
Isomeric Smiles
C1(=O)CC(CC(=O)/C/1=C\NCCN1CCNCC1)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
18.341612
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.164821
LogD (pH = 7.4)
0.27796015
Log P
1.8941662
Molar Refractivity
100.1876
Polarizability
38.669106
Polar Surface Area
61.44
Rotatable Bonds
5
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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