Molecule
ID:122242
General Information
Molecular Formula
C₁₆H₁₇N₃
Molecular Mass
251.32628
Exact Mass
251.14224756
Charge
0
InChI
InChI=1S/C16H17N3/c1-11-16(17)12(2)19(18-11)10-14-8-5-7-13-6-3-4-9-15(13)14/h3-9H,10,17H2,1-2H3
InChIKey
LCEXUJXGSMXTAR-UHFFFAOYSA-N
Canonic Smiles
Cc1nn(c(c1N)C)Cc1cccc2c1cccc2
Isomeric Smiles
n1(nc(c(c1C)N)C)Cc1c2c(ccc1)cccc2
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6161451
LogD (pH = 7.4)
2.6170497
Log P
2.6170614
Molar Refractivity
90.4658
Polarizability
30.72638
Polar Surface Area
43.84
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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