Molecule

ID:55995

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃O
Molecular Mass
201.22454
Exact Mass
201.09021199
Charge
0
InChI
InChI=1S/C11H11N3O/c1-14-7-6-13-11(14)10(15)8-2-4-9(12)5-3-8/h2-7H,12H2,1H3
InChIKey
SFKMWUTWFHTKRN-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)C(=O)c1nccn1C
Isomeric Smiles
c1(C(=O)c2ccc(N)cc2)n(ccn1)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0695038
LogD (pH = 7.4)
1.0862063
Log P
1.0864239
Molar Refractivity
58.6626
Polarizability
21.69801
Polar Surface Area
60.91
Rotatable Bonds
2
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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