Molecule

ID:104100

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁N
Molecular Mass
181.23314
Exact Mass
181.08914936
Charge
0
InChI
InChI=1S/C13H11N/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7,14H2
InChIKey
CFRFHWQYWJMEJN-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)Cc1c2cccc1
Isomeric Smiles
Nc1ccc2c(Cc3ccccc23)c1
Calculated Properties
JChem
Acid pKa
17.861609
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.8844929
LogD (pH = 7.4)
2.9097614
Log P
2.9100935
Molar Refractivity
59.5738
Polarizability
23.597649
Polar Surface Area
26.02
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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