Molecule

ID:117550

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃O
Molecular Mass
227.26182
Exact Mass
227.10586205
Charge
0
InChI
InChI=1S/C13H13N3O/c14-13(15)16-10-6-8-12(9-7-10)17-11-4-2-1-3-5-11/h1-9H,(H4,14,15,16)
InChIKey
VXVZHNGTRYMNIE-UHFFFAOYSA-N
Canonic Smiles
NC(=N)Nc1ccc(cc1)Oc1ccccc1
Isomeric Smiles
C(=N)(Nc1ccc(Oc2ccccc2)cc1)N
Calculated Properties
JChem
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.047543257
LogD (pH = 7.4)
0.6175666
Log P
2.447526
Molar Refractivity
78.4326
Polarizability
25.496357
Polar Surface Area
71.13
Rotatable Bonds
3
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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