Molecule

ID:59286

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇N₃O
Molecular Mass
243.30428
Exact Mass
243.13716218
Charge
0
InChI
InChI=1S/C14H17N3O/c1-14(2)16-12(13(18)17-14)7-9-8-15-11-6-4-3-5-10(9)11/h3-6,8,12,15-16H,7H2,1-2H3,(H,17,18)
InChIKey
FSKBCFZVGSJXPH-UHFFFAOYSA-N
Canonic Smiles
O=C1NC(NC1Cc1c[nH]c2c1cccc2)(C)C
Isomeric Smiles
[nH]1c2ccccc2c(c1)CC1C(=O)NC(N1)(C)C
Calculated Properties
JChem
Acid pKa
11.891303
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
0.7896553
LogD (pH = 7.4)
1.423136
Log P
1.4418625
Molar Refractivity
70.4009
Polarizability
28.607433
Polar Surface Area
56.92
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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