Molecule

ID:116870

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃ClN₂
Molecular Mass
184.66592
Exact Mass
184.07672611
Charge
0
InChI
InChI=1S/C9H13ClN2/c1-12-9(6-11)7-4-2-3-5-8(7)10/h2-5,9,12H,6,11H2,1H3
InChIKey
OMMHSSFZVPGELQ-UHFFFAOYSA-N
Canonic Smiles
CNC(c1ccccc1Cl)CN
Isomeric Smiles
c1(c(Cl)cccc1)C(NC)CN
Calculated Properties
JChem
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.376222
LogD (pH = 7.4)
-0.25171068
Log P
1.3984226
Molar Refractivity
51.7308
Polarizability
20.76866
Polar Surface Area
38.05
Rotatable Bonds
3
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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