Molecule

ID:76032

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅N₃O
Molecular Mass
229.2777
Exact Mass
229.12151212
Charge
0
InChI
InChI=1S/C13H15N3O/c1-10-7-15-9-13(16-10)17-12-5-3-4-11(6-12)8-14-2/h3-7,9,14H,8H2,1-2H3
InChIKey
RCWJJFNDMQYPQK-UHFFFAOYSA-N
Canonic Smiles
CNCc1cccc(c1)Oc1cncc(n1)C
Isomeric Smiles
O(c1nc(cnc1)C)c1cc(ccc1)CNC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.8451241
LogD (pH = 7.4)
-0.7224303
Log P
1.3223647
Molar Refractivity
66.138
Polarizability
25.840172
Polar Surface Area
47.04
Rotatable Bonds
4
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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