Molecule

ID:34175

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₉N₃O₄
Molecular Mass
387.47266
Exact Mass
387.21580642
Charge
0
InChI
InChI=1S/C21H29N3O4/c1-27-20-4-3-15(13-21(20)28-2)16-11-18(25)17(19(26)12-16)14-23-7-10-24-8-5-22-6-9-24/h3-4,13-14,16,22-23H,5-12H2,1-2H3/b17-14-
InChIKey
HCVWQGSVMAEZOV-VKAVYKQESA-N
Canonic Smiles
COc1cc(ccc1OC)C1CC(=O)/C(=C/NCCN2CCNCC2)/C(=O)C1
Isomeric Smiles
C1(=O)CC(CC(=O)/C/1=C\NCCN1CCNCC1)c1cc(c(cc1)OC)OC
Calculated Properties
JChem
Acid pKa
18.359287
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
-1.9935849
LogD (pH = 7.4)
-0.5508038
Log P
1.0654023
Molar Refractivity
108.0728
Polarizability
41.94467
Polar Surface Area
79.9
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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