Molecule

ID:75883

General Information
Structure
Molecular Formula
C₁₁H₉ClN₂
Molecular Mass
204.65556
Exact Mass
204.04542598
Charge
0
InChI
InChI=1S/C11H9ClN2/c12-8-9-3-1-4-10(7-9)11-13-5-2-6-14-11/h1-7H,8H2
InChIKey
AUWJTKGKFPDHDU-UHFFFAOYSA-N
Canonic Smiles
ClCc1cccc(c1)c1ncccn1
Isomeric Smiles
ClCc1cc(ccc1)c1ncccn1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.016783
LogD (pH = 7.4)
3.0168593
Log P
3.0168602
Molar Refractivity
68.0003
Polarizability
22.467705
Polar Surface Area
25.78
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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