Molecule

ID:35376

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃
Molecular Mass
187.24102
Exact Mass
187.11094743
Charge
0
InChI
InChI=1S/C11H13N3/c1-7-4-3-5-9(6-7)10-8(2)13-14-11(10)12/h3-6H,1-2H3,(H3,12,13,14)
InChIKey
TWWJNNUSSCINBQ-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc(c1)c1c(C)n[nH]c1N
Isomeric Smiles
c1(c([nH]nc1C)N)c1cc(ccc1)C
Calculated Properties
JChem
Acid pKa
14.8568125
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.8100008
LogD (pH = 7.4)
1.8295567
Log P
1.8298118
Molar Refractivity
58.468
Polarizability
22.790539
Polar Surface Area
54.7
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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