Molecule

ID:116455

General Information
Structure
Molecular Formula
C₁₂H₁₅N₃O
Molecular Mass
217.267
Exact Mass
217.12151212
Charge
0
InChI
InChI=1S/C12H15N3O/c1-8-11(9(2)16-14-8)12-10-4-3-6-15(10)7-5-13-12/h3-4,6,12-13H,5,7H2,1-2H3
InChIKey
MRHQPZYGYLHPQK-UHFFFAOYSA-N
Canonic Smiles
Cc1onc(c1C1NCCn2c1ccc2)C
Isomeric Smiles
c1(C2c3n(ccc3)CCN2)c(onc1C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.21608548
LogD (pH = 7.4)
0.9736844
Log P
1.063348
Molar Refractivity
62.336
Polarizability
23.372173
Polar Surface Area
42.99
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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