Molecule

ID:5493

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄ClN
Molecular Mass
231.72066
Exact Mass
231.08147713
Charge
0
InChI
InChI=1S/C14H14ClN/c15-13-8-6-12(7-9-13)14(10-16)11-4-2-1-3-5-11/h1-9,14H,10,16H2/t14-/m1/s1
InChIKey
PNKKPFLBOWGVSF-CQSZACIVSA-N
Canonic Smiles
NC[C@H](c1ccccc1)c1ccc(cc1)Cl
Isomeric Smiles
c1cc(ccc1[C@@H](c1ccccc1)CN)Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.4860081
LogD (pH = 7.4)
1.2626014
Log P
3.4904969
Molar Refractivity
68.6578
Polarizability
26.936853
Polar Surface Area
26.02
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.74
LOG S
-4.15
Solubility (Water)
1.63e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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