Molecule

ID:87334

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃O₂
Molecular Mass
233.2664
Exact Mass
233.11642674
Charge
0
InChI
InChI=1S/C12H15N3O2/c1-12(2,3)17-11(16)15-10-5-4-9(13)6-8(10)7-14-15/h4-7H,13H2,1-3H3
InChIKey
LRSDPIIWOZRHNJ-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)cnn2C(=O)OC(C)(C)C
Isomeric Smiles
n1(ncc2cc(ccc12)N)C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4578089
LogD (pH = 7.4)
1.4604083
Log P
1.4604416
Molar Refractivity
65.473
Polarizability
25.737566
Polar Surface Area
70.14
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
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Molecule Details
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References
Bioactivity
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