Molecule

ID:33477

General Information
Structure
Molecular Formula
C₁₆H₂₀ClN₃O₃
Molecular Mass
337.8013
Exact Mass
337.1193192
Charge
0
InChI
InChI=1S/C16H19N3O3.ClH/c1-11-7-19(8-12(2)21-11)9-15-17-16(18-22-15)14-5-3-13(10-20)4-6-14;/h3-6,10-12H,7-9H2,1-2H3;1H/t11-,12+;
InChIKey
PSNRBKXYNSAOJQ-IWKKHLOMSA-N
Canonic Smiles
O=Cc1ccc(cc1)c1noc(n1)CN1C[C@H](C)O[C@@H](C1)C.Cl
Isomeric Smiles
n1c(noc1CN1C[C@@H](O[C@@H](C1)C)C)c1ccc(C=O)cc1.Cl
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.2884305
LogD (pH = 7.4)
2.480416
Log P
2.4835055
Molar Refractivity
94.451
Polarizability
31.99662
Polar Surface Area
68.46
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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