Molecule

ID:68134

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁ClN₂O₂
Molecular Mass
202.63814
Exact Mass
202.05090528
Charge
0
InChI
InChI=1S/C8H10N2O2.ClH/c11-8(12)5-1-2-6-7(3-5)10-4-9-6;/h4-5H,1-3H2,(H,9,10)(H,11,12);1H
InChIKey
HCLOFQMHYZETCL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCc2c(C1)nc[nH]2.Cl
Isomeric Smiles
c1nc2c([nH]1)CCC(C2)C(=O)O.Cl
Calculated Properties
JChem
Acid pKa
4.0117464
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.127989
LogD (pH = 7.4)
-2.1237416
Log P
-1.0770651
Molar Refractivity
42.3426
Polarizability
16.18426
Polar Surface Area
65.98
Rotatable Bonds
1
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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