Molecule

ID:31982

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃ClN₂O₄
Molecular Mass
284.69562
Exact Mass
284.05638459
Charge
0
InChI
InChI=1S/C12H12N2O4.ClH/c1-7-13-8-4-10-11(18-3-2-17-10)5-9(8)14(7)6-12(15)16;/h4-5H,2-3,6H2,1H3,(H,15,16);1H
InChIKey
NMMZJOJUPWZHBB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1c(C)nc2c1cc1OCCOc1c2.Cl
Isomeric Smiles
n1(c(nc2c1cc1c(c2)OCCO1)C)CC(=O)O.Cl
Calculated Properties
JChem
Acid pKa
3.4254577
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.0679771
LogD (pH = 7.4)
-1.6182634
Log P
-1.0528734
Molar Refractivity
61.3479
Polarizability
24.93472
Polar Surface Area
73.58
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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