Molecule

ID:69055

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅N₃O₃
Molecular Mass
237.2551
Exact Mass
237.11134136
Charge
0
InChI
InChI=1S/C11H15N3O3/c1-2-17-11(16)14-5-3-8-7-10(15)13-12-9(8)4-6-14/h7H,2-6H2,1H3,(H,13,15)
InChIKey
NMPMZCGARURKBH-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)N1CCc2c(CC1)nnc(c2)O
Isomeric Smiles
N1(CCc2c(CC1)cc(nn2)O)C(=O)OCC
Calculated Properties
JChem
Acid pKa
7.5476737
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.565626
LogD (pH = 7.4)
0.34042162
Log P
0.56945896
Molar Refractivity
62.7317
Polarizability
23.286545
Polar Surface Area
75.55
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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