Molecule

ID:76526

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁ClN₂O₂
Molecular Mass
202.63814
Exact Mass
202.05090528
Charge
0
InChI
InChI=1S/C8H10N2O2.ClH/c1-9-6-7-2-4-8(5-3-7)10(11)12;/h2-5,9H,6H2,1H3;1H
InChIKey
LADGAFKIYVCZGN-UHFFFAOYSA-N
Canonic Smiles
CNCc1ccc(cc1)[N+](=O)[O-].Cl
Isomeric Smiles
[N+](=O)(c1ccc(cc1)CNC)[O-].Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.6518486
LogD (pH = 7.4)
-0.36229643
Log P
1.4715788
Molar Refractivity
46.6307
Polarizability
17.39495
Polar Surface Area
57.85
Rotatable Bonds
3
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
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References
Bioactivity
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