Molecule
ID:124561
General Information
Molecular Formula
C₁₂H₁₃N₃O₂
Molecular Mass
231.25052
Exact Mass
231.10077667
Charge
0
InChI
InChI=1S/C12H13N3O2/c1-16-10-4-3-8(7-11(10)17-2)9-5-6-14-12(13)15-9/h3-7H,1-2H3,(H2,13,14,15)
InChIKey
RFGVLEVDUSPLOX-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)c1ccnc(n1)N
Isomeric Smiles
n1c(nccc1c1cc(c(cc1)OC)OC)N
Calculated Properties
JChem
Acid pKa
16.53899
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.5985863
LogD (pH = 7.4)
1.6170872
Log P
1.6173286
Molar Refractivity
65.0593
Polarizability
25.660553
Polar Surface Area
70.26
Rotatable Bonds
3
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
No Data Available
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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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