Molecule

ID:13639

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃
Molecular Mass
187.24102
Exact Mass
187.11094743
Charge
0
InChI
InChI=1S/C11H13N3/c1-9-7-11(12)14(13-9)8-10-5-3-2-4-6-10/h2-7H,8,12H2,1H3
InChIKey
WRHZMJSDCJXWDL-UHFFFAOYSA-N
Canonic Smiles
Cc1nn(c(c1)N)Cc1ccccc1
Isomeric Smiles
c1cccc(c1)Cn1c(cc(n1)C)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.492143
LogD (pH = 7.4)
1.516988
Log P
1.5173142
Molar Refractivity
68.1192
Polarizability
21.38966
Polar Surface Area
43.84
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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