Molecule

ID:85639

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClNO
Molecular Mass
185.65068
Exact Mass
185.06074169
Charge
0
InChI
InChI=1S/C9H11NO.ClH/c1-7-2-4-8(5-3-7)9(11)6-10;/h2-5H,6,10H2,1H3;1H
InChIKey
IHWOUORJQZGRRF-UHFFFAOYSA-N
Canonic Smiles
NCC(=O)c1ccc(cc1)C.Cl
Isomeric Smiles
O=C(c1ccc(cc1)C)CN.Cl
Calculated Properties
JChem
Acid pKa
18.413612
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.6855867
LogD (pH = 7.4)
0.8551713
Log P
1.1201849
Molar Refractivity
44.8617
Polarizability
17.360332
Polar Surface Area
43.09
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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