Molecule

ID:61063

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇N₃O
Molecular Mass
267.32568
Exact Mass
267.13716218
Charge
0
InChI
InChI=1S/C16H17N3O/c1-11-15(12(2)20)9-17-16(18-11)19-8-7-13-5-3-4-6-14(13)10-19/h3-6,9H,7-8,10H2,1-2H3
InChIKey
MTIWFZHRCVKVIL-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1cnc(nc1C)N1CCc2c(C1)cccc2
Isomeric Smiles
c1(N2Cc3c(CC2)cccc3)nc(c(cn1)C(=O)C)C
Calculated Properties
JChem
Acid pKa
15.750505
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.2887518
LogD (pH = 7.4)
2.2899296
Log P
2.2899446
Molar Refractivity
80.0134
Polarizability
29.487324
Polar Surface Area
46.09
Rotatable Bonds
2
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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