Molecule

ID:44698

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇N₃O₂
Molecular Mass
283.32508
Exact Mass
283.1320768
Charge
0
InChI
InChI=1S/C16H17N3O2/c1-12(19(2)3)11-15(20)13-5-7-14(8-6-13)21-16-17-9-4-10-18-16/h4-11H,1-3H3/b12-11+
InChIKey
MDGRAOKRWCLFBS-VAWYXSNFSA-N
Canonic Smiles
CN(/C(=C/C(=O)c1ccc(cc1)Oc1ncccn1)/C)C
Isomeric Smiles
C(=C(\N(C)C)/C)/C(=O)c1ccc(Oc2ncccn2)cc1
Calculated Properties
JChem
Acid pKa
17.668428
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.244428
LogD (pH = 7.4)
2.1608872
Log P
2.2031236
Molar Refractivity
83.4832
Polarizability
30.866213
Polar Surface Area
55.32
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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