Molecule

ID:106551

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₃N₃O₃
Molecular Mass
341.40422
Exact Mass
341.17394161
Charge
0
InChI
InChI=1S/C19H23N3O3/c1-12(20)19(24)22-9-5-8-16(22)18(23)21-14-10-13-6-3-4-7-15(13)17(11-14)25-2/h3-4,6-7,10-12,16H,5,8-9,20H2,1-2H3,(H,21,23)/t12-,16-/m0/s1
InChIKey
KMLMYXFJGRVGLV-LRDDRELGSA-N
Canonic Smiles
COc1cc(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)C)cc2c1cccc2
Isomeric Smiles
COc1cc(NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)N)cc2c1cccc2
Calculated Properties
JChem
Acid pKa
12.8694105
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.0269144
LogD (pH = 7.4)
0.66263604
Log P
1.4235426
Molar Refractivity
96.6745
Polarizability
38.285294
Polar Surface Area
84.66
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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