Molecule

ID:122970

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇N₃O
Molecular Mass
267.32568
Exact Mass
267.13716218
Charge
0
InChI
InChI=1S/C16H17N3O/c1-20-13-8-6-12(7-9-13)10-11-17-16-18-14-4-2-3-5-15(14)19-16/h2-9H,10-11H2,1H3,(H2,17,18,19)
InChIKey
BUDSAEGOXVMVFK-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CCNc1nc2c([nH]1)cccc2
Isomeric Smiles
c1(nc2c([nH]1)cccc2)NCCc1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
12.430126
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.106325
LogD (pH = 7.4)
3.1393507
Log P
3.2719953
Molar Refractivity
80.4664
Polarizability
31.52974
Polar Surface Area
49.94
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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