Molecule

ID:67489

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇N₃O₂
Molecular Mass
223.27158
Exact Mass
223.1320768
Charge
0
InChI
InChI=1S/C11H17N3O2/c1-11(2,3)16-10(15)14-9-6-8(7-12)4-5-13-9/h4-6H,7,12H2,1-3H3,(H,13,14,15)
InChIKey
MTLPTFRZCYSDNT-UHFFFAOYSA-N
Canonic Smiles
NCc1ccnc(c1)NC(=O)OC(C)(C)C
Isomeric Smiles
C(=O)(Nc1cc(ccn1)CN)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
12.890811
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.5588491
LogD (pH = 7.4)
-0.3800693
Log P
1.3867605
Molar Refractivity
62.9802
Polarizability
23.897964
Polar Surface Area
77.24
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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