Molecule

ID:92033

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄ClNO₃
Molecular Mass
231.67606
Exact Mass
231.06622099
Charge
0
InChI
InChI=1S/C10H8ClN.3H2O/c1-7-5-6-8-9(11)3-2-4-10(8)12-7;;;/h2-6H,1H3;3*1H2
InChIKey
JXVKLKXHTBMKJX-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(n1)cccc2Cl.O.O.O
Isomeric Smiles
n1c(ccc2c(cccc12)Cl)C.O.O.O
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.832743
LogD (pH = 7.4)
2.8658755
Log P
2.8663154
Molar Refractivity
49.3756
Polarizability
20.603958
Polar Surface Area
12.89
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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