Molecule

ID:131127

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₃N₃O₇
Molecular Mass
369.36972
Exact Mass
369.15360009
Charge
0
InChI
InChI=1S/C16H23N3O7/c1-8(21)13(17)15(24)18-11(6-9-2-4-10(22)5-3-9)14(23)19-12(7-20)16(25)26/h2-5,8,11-13,20-22H,6-7,17H2,1H3,(H,18,24)(H,19,23)(H,25,26)
InChIKey
CYCGARJWIQWPQM-UHFFFAOYSA-N
Canonic Smiles
OCC(C(=O)O)NC(=O)C(Cc1ccc(cc1)O)NC(=O)C(C(O)C)N
Isomeric Smiles
CC(C(C(=O)NC(Cc1ccc(cc1)O)C(=O)NC(CO)C(=O)O)N)O
Calculated Properties
JChem
Acid pKa
3.1904159
H Acceptors
8
H Donor
7
LogD (pH = 5.5)
-4.2407804
LogD (pH = 7.4)
-4.4298487
Log P
-4.2424197
Molar Refractivity
89.1982
Polarizability
35.223274
Polar Surface Area
182.21
Rotatable Bonds
9
Lipinski's Rule of Five
false
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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