Molecule

ID:48527

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃
Molecular Mass
211.26242
Exact Mass
211.11094743
Charge
0
InChI
InChI=1S/C13H13N3/c14-11-5-3-8-15-13(11)16-9-7-10-4-1-2-6-12(10)16/h1-6,8H,7,9,14H2
InChIKey
ZCQRTPZZCMCRDX-UHFFFAOYSA-N
Canonic Smiles
Nc1cccnc1N1CCc2c1cccc2
Isomeric Smiles
N1(c2ncccc2N)c2c(CC1)cccc2
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8223176
LogD (pH = 7.4)
2.2159028
Log P
2.2245953
Molar Refractivity
65.6075
Polarizability
24.185413
Polar Surface Area
42.15
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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