Molecule

ID:74758

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₇N₃O₂
Molecular Mass
211.26088
Exact Mass
211.1320768
Charge
0
InChI
InChI=1S/C10H17N3O2/c1-7(8-11-5-6-12-8)13-9(14)15-10(2,3)4/h5-7H,1-4H3,(H,11,12)(H,13,14)
InChIKey
CMYFEAWQLOVLPN-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NC(c1ncc[nH]1)C
Isomeric Smiles
n1c([nH]cc1)C(NC(=O)OC(C)(C)C)C
Calculated Properties
JChem
Acid pKa
12.509921
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.52001303
LogD (pH = 7.4)
1.0932503
Log P
1.1145723
Molar Refractivity
56.1801
Polarizability
21.957743
Polar Surface Area
67.01
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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