Molecule

ID:34961

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁ClN₂O₂
Molecular Mass
202.63814
Exact Mass
202.05090528
Charge
0
InChI
InChI=1S/C8H10N2O2.ClH/c1-5-2-3-6(8(11)12)4-7(5)10-9;/h2-4,10H,9H2,1H3,(H,11,12);1H
InChIKey
BJDSGGGWVYBYLB-UHFFFAOYSA-N
Canonic Smiles
NNc1cc(ccc1C)C(=O)O.Cl
Isomeric Smiles
C(=O)(c1cc(c(cc1)C)NN)O.Cl
Calculated Properties
JChem
Acid pKa
4.553892
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.6557376
LogD (pH = 7.4)
-0.89254725
Log P
0.7582602
Molar Refractivity
48.0621
Polarizability
16.996256
Polar Surface Area
75.35
Rotatable Bonds
2
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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