Molecule

ID:19031

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₅
Molecular Mass
253.2512
Exact Mass
253.09502259
Charge
0
InChI
InChI=1S/C10H13NO.C2H2O4/c1-12-9-6-2-4-8-5-3-7-11-10(8)9;3-1(4)2(5)6/h2,4,6,11H,3,5,7H2,1H3;(H,3,4)(H,5,6)
InChIKey
MMOXSWAXNJXIIL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.COc1cccc2c1NCCC2
Isomeric Smiles
c12NCCCc2cccc1OC.C(=O)(C(=O)O)O
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5527698
LogD (pH = 7.4)
1.7692112
Log P
1.7728099
Molar Refractivity
50.6256
Polarizability
18.706072
Polar Surface Area
21.26
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
No Data Available
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Molecule Details
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References
Bioactivity
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