Molecule

ID:62234

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇N₃O
Molecular Mass
243.30428
Exact Mass
243.13716218
Charge
0
InChI
InChI=1S/C14H17N3O/c1-9-4-3-5-10(2)13(9)16-14-11-8-15-7-6-12(11)18-17-14/h3-5,15H,6-8H2,1-2H3,(H,16,17)
InChIKey
FNEWZKWCGBAAKR-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc(c1Nc1noc2c1CNCC2)C
Isomeric Smiles
c1(c2c(on1)CCNC2)Nc1c(cccc1C)C
Calculated Properties
JChem
Acid pKa
14.042485
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.4585804
LogD (pH = 7.4)
2.1635509
Log P
2.6885543
Molar Refractivity
72.9276
Polarizability
26.80018
Polar Surface Area
50.09
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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