Molecule

ID:66895

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃O
Molecular Mass
201.22454
Exact Mass
201.09021199
Charge
0
InChI
InChI=1S/C11H11N3O/c12-10-6-7-13-11(14-10)15-8-9-4-2-1-3-5-9/h1-7H,8H2,(H2,12,13,14)
InChIKey
WLTMBHWSPFMLHL-UHFFFAOYSA-N
Canonic Smiles
Nc1ccnc(n1)OCc1ccccc1
Isomeric Smiles
c1(nc(ccn1)N)OCc1ccccc1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.9813544
LogD (pH = 7.4)
2.0597503
Log P
2.060855
Molar Refractivity
58.758
Polarizability
21.788685
Polar Surface Area
61.03
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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