Molecule

ID:91998

General Information
Structure
Molecular Formula
C₁₁H₁₁N₃
Molecular Mass
185.22514
Exact Mass
185.09529737
Charge
0
InChI
InChI=1S/C11H11N3/c1-8-13-6-5-11(14-8)9-3-2-4-10(12)7-9/h2-7H,12H2,1H3
InChIKey
DMWKPJRZFGLSAX-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc(c1)c1ccnc(n1)C
Isomeric Smiles
n1ccc(nc1C)c1cc(ccc1)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8091489
LogD (pH = 7.4)
1.817964
Log P
1.8180772
Molar Refractivity
56.8113
Polarizability
22.444563
Polar Surface Area
51.8
Rotatable Bonds
1
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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