Molecule

ID:19609

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄ClNO
Molecular Mass
247.72006
Exact Mass
247.07639175
Charge
0
InChI
InChI=1S/C14H14ClNO/c1-9-6-10(2)8-11(7-9)17-14-12(15)4-3-5-13(14)16/h3-8H,16H2,1-2H3
InChIKey
XAUCWMSZKYYXPK-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(cc(c1)C)Oc1c(N)cccc1Cl
Isomeric Smiles
c1(Oc2cc(cc(c2)C)C)c(N)cccc1Cl
Calculated Properties
JChem
Acid pKa
19.96568
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.275057
LogD (pH = 7.4)
4.275489
Log P
4.2754946
Molar Refractivity
71.8864
Polarizability
27.21001
Polar Surface Area
35.25
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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