Molecule

ID:34246

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₉N₃O
Molecular Mass
281.35226
Exact Mass
281.15281224
Charge
0
InChI
InChI=1S/C17H19N3O/c1-21-15-4-5-17-16(9-15)14(12-20-17)6-8-19-11-13-3-2-7-18-10-13/h2-5,7,9-10,12,14,19H,6,8,11H2,1H3
InChIKey
HBQUIMNQAXGEJN-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)C(CCNCc1cccnc1)C=N2
Isomeric Smiles
N1=CC(c2c1ccc(c2)OC)CCNCc1cnccc1
Calculated Properties
JChem
Acid pKa
13.787608
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.4267424
LogD (pH = 7.4)
-0.20085247
Log P
1.8665949
Molar Refractivity
85.583
Polarizability
32.257202
Polar Surface Area
46.51
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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