Molecule

ID:33020

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀ClNO₃
Molecular Mass
215.6336
Exact Mass
215.03492087
Charge
0
InChI
InChI=1S/C9H10ClNO3/c1-13-9(14-2)7-6(5-12)3-4-11-8(7)10/h3-5,9H,1-2H3
InChIKey
SRUWHAJZDHAOLF-UHFFFAOYSA-N
Canonic Smiles
COC(c1c(C=O)ccnc1Cl)OC
Isomeric Smiles
c1cnc(c(c1C=O)C(OC)OC)Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.4469768
LogD (pH = 7.4)
1.4469769
Log P
1.4469769
Molar Refractivity
53.6994
Polarizability
20.257166
Polar Surface Area
48.42
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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