Molecule

ID:34171

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₇N₃O₃
Molecular Mass
357.44668
Exact Mass
357.20524174
Charge
0
InChI
InChI=1S/C20H27N3O3/c1-26-17-4-2-15(3-5-17)16-12-19(24)18(20(25)13-16)14-22-8-11-23-9-6-21-7-10-23/h2-5,14,16,21-22H,6-13H2,1H3/b18-14-
InChIKey
LFRNBYPVEJCRGQ-JXAWBTAJSA-N
Canonic Smiles
COc1ccc(cc1)C1CC(=O)/C(=C/NCCN2CCNCC2)/C(=O)C1
Isomeric Smiles
C1(=O)CC(CC(=O)/C/1=C\NCCN1CCNCC1)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
18.37202
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-1.8359137
LogD (pH = 7.4)
-0.3931325
Log P
1.2230735
Molar Refractivity
101.6096
Polarizability
39.419674
Polar Surface Area
70.67
Rotatable Bonds
6
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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