Molecule

ID:80387

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅N₃O₃
Molecular Mass
225.2444
Exact Mass
225.11134136
Charge
0
InChI
InChI=1S/C10H15N3O3/c1-10(2,3)16-9(15)13-8-5-11-7(6-14)4-12-8/h4-5,14H,6H2,1-3H3,(H,12,13,15)
InChIKey
VLZKMTFRXYTMGF-UHFFFAOYSA-N
Canonic Smiles
OCc1ncc(nc1)NC(=O)OC(C)(C)C
Isomeric Smiles
n1c(cnc(c1)CO)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
12.541623
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.3574413
LogD (pH = 7.4)
0.35743877
Log P
0.35744175
Molar Refractivity
58.6436
Polarizability
22.163532
Polar Surface Area
84.34
Rotatable Bonds
4
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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