Molecule

ID:28492

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₇N₃O₃
Molecular Mass
287.31378
Exact Mass
287.12699142
Charge
0
InChI
InChI=1S/C15H17N3O3/c1-17(2)10-12-13(9-14(19)21-3)16-18(15(12)20)11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3/b12-10+
InChIKey
YJUVCIWVONBVGD-ZRDIBKRKSA-N
Canonic Smiles
COC(=O)CC1=NN(C(=O)/C/1=C/N(C)C)c1ccccc1
Isomeric Smiles
C\1(=C\N(C)C)/C(=O)N(N=C1CC(=O)OC)c1ccccc1
Calculated Properties
JChem
Acid pKa
17.231228
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.1127042
LogD (pH = 7.4)
1.5928221
Log P
1.6041657
Molar Refractivity
78.6881
Polarizability
29.768316
Polar Surface Area
62.21
Rotatable Bonds
5
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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