Molecule

ID:20037

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄ClNO
Molecular Mass
199.67726
Exact Mass
199.07639175
Charge
0
InChI
InChI=1S/C10H14ClNO/c1-2-3-6-13-10-5-4-8(12)7-9(10)11/h4-5,7H,2-3,6,12H2,1H3
InChIKey
PCNKHEBJBIHAIN-UHFFFAOYSA-N
Canonic Smiles
CCCCOc1ccc(cc1Cl)N
Isomeric Smiles
c1(cc(N)ccc1OCCCC)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.8825274
LogD (pH = 7.4)
2.9141734
Log P
2.9145923
Molar Refractivity
55.9
Polarizability
21.394419
Polar Surface Area
35.25
Rotatable Bonds
4
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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