Molecule

ID:64634

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁ClN₂O
Molecular Mass
186.63874
Exact Mass
186.05599066
Charge
0
InChI
InChI=1S/C8H10N2O.ClH/c11-8-7-2-3-9-5-6(7)1-4-10-8;/h1,4,9H,2-3,5H2,(H,10,11);1H
InChIKey
ISISPMLIIGNHIH-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]ccc2c1CCNC2.Cl
Isomeric Smiles
c1(=O)c2c(cc[nH]1)CNCC2.Cl
Calculated Properties
JChem
Acid pKa
11.575257
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-3.887643
LogD (pH = 7.4)
-2.573598
Log P
-0.7728318
Molar Refractivity
43.1596
Polarizability
16.259455
Polar Surface Area
41.13
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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