Molecule

ID:16748

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇N₃O
Molecular Mass
267.32568
Exact Mass
267.13716218
Charge
0
InChI
InChI=1S/C16H17N3O/c17-13-6-7-15-14(11-13)18-16(19(15)8-9-20)10-12-4-2-1-3-5-12/h1-7,11,20H,8-10,17H2
InChIKey
OXNILARKPYRXRP-UHFFFAOYSA-N
Canonic Smiles
OCCn1c(Cc2ccccc2)nc2c1ccc(c2)N
Isomeric Smiles
c12n(c(nc1cc(cc2)N)Cc1ccccc1)CCO
Calculated Properties
JChem
Acid pKa
15.455792
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.6674523
LogD (pH = 7.4)
1.7171838
Log P
1.9215566
Molar Refractivity
80.0205
Polarizability
31.383753
Polar Surface Area
64.07
Rotatable Bonds
4
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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