Molecule

ID:45624

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClNO₃
Molecular Mass
217.64948
Exact Mass
217.05057093
Charge
0
InChI
InChI=1S/C9H11NO3.ClH/c11-9(8-2-1-5-12-8)13-7-3-4-10-6-7;/h1-2,5,7,10H,3-4,6H2;1H
InChIKey
DHNCCAMBBYFSEE-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccco1)OC1CNCC1.Cl
Isomeric Smiles
C(=O)(c1occc1)OC1CCNC1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.6026285
LogD (pH = 7.4)
-1.9705756
Log P
0.6207679
Molar Refractivity
45.7652
Polarizability
17.986332
Polar Surface Area
51.47
Rotatable Bonds
3
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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