Molecule

ID:30239

General Information
Structure
Molecular Formula
C₉H₁₀ClNO₄
Molecular Mass
231.633
Exact Mass
231.02983549
Charge
0
InChI
InChI=1S/C9H9NO4.ClH/c10-6-4-8-7(13-1-2-14-8)3-5(6)9(11)12;/h3-4H,1-2,10H2,(H,11,12);1H
InChIKey
NICNBDBHGVKJMP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2OCCOc2cc1N.Cl
Isomeric Smiles
c1(c(cc2c(c1)OCCO2)N)C(=O)O.Cl
Calculated Properties
JChem
Acid pKa
4.9141498
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.109267145
LogD (pH = 7.4)
-1.63807
Log P
0.9650353
Molar Refractivity
48.972
Polarizability
18.202707
Polar Surface Area
81.78
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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