Molecule

ID:30874

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClNO
Molecular Mass
181.61892
Exact Mass
181.02944156
Charge
0
InChI
InChI=1S/C9H8ClNO/c1-5-2-6-3-7(11)4-8(10)9(6)12-5/h2-4H,11H2,1H3
InChIKey
RGWQVWFSDFYHRY-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(Cl)c2c(c1)cc(o2)C
Isomeric Smiles
c12c(oc(c1)C)c(cc(c2)N)Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.1064415
LogD (pH = 7.4)
2.1070416
Log P
2.1070492
Molar Refractivity
49.554
Polarizability
19.494947
Polar Surface Area
39.16
Rotatable Bonds
0
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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