Molecule

ID:115951

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₃O₅
Molecular Mass
283.28048
Exact Mass
283.11682066
Charge
0
InChI
InChI=1S/C12H17N3O5/c16-10(17)1-2-15-8-9(11(18)13-12(15)19)7-14-3-5-20-6-4-14/h8H,1-7H2,(H,16,17)(H,13,18,19)
InChIKey
RPZLAGMJSAKBJZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCn1cc(CN2CCOCC2)c(=O)[nH]c1=O
Isomeric Smiles
[nH]1c(=O)n(cc(c1=O)CN1CCOCC1)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.7590022
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-3.7664552
LogD (pH = 7.4)
-4.49672
Log P
-3.752421
Molar Refractivity
68.5831
Polarizability
26.45832
Polar Surface Area
99.18
Rotatable Bonds
5
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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