Molecule

ID:55690

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀ClNO₃
Molecular Mass
203.6229
Exact Mass
203.03492087
Charge
0
InChI
InChI=1S/C8H9NO3.ClH/c9-7(8(11)12)5-2-1-3-6(10)4-5;/h1-4,7,10H,9H2,(H,11,12);1H
InChIKey
KHWQGSMWKXKSAR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(c1cccc(c1)O)N.Cl
Isomeric Smiles
c1(cc(ccc1)C(C(=O)O)N)O.Cl
Calculated Properties
JChem
Acid pKa
1.7425681
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.7763532
LogD (pH = 7.4)
-1.8140603
Log P
-1.7761469
Molar Refractivity
42.3422
Polarizability
16.676865
Polar Surface Area
83.55
Rotatable Bonds
2
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
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Molecule Details
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References
Bioactivity
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