Molecule

ID:4498

General Information
Structure
Molecular Formula
C₁₅H₂₂N₂O₃
Molecular Mass
278.34678
Exact Mass
278.16304257
Charge
0
InChI
InChI=1S/C15H22N2O3/c1-3-4-7-20-14-9-11(5-6-13(14)19-2)8-12-10-16-15(18)17-12/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H2,16,17,18)/t12-/m1/s1
InChIKey
PDMUULPVBYQBBK-GFCCVEGCSA-N
Canonic Smiles
CCCCOc1cc(ccc1OC)C[C@@H]1CNC(=O)N1
Isomeric Smiles
CCCCOc1c(OC)ccc(C[C@H]2NC(=O)NC2)c1
Calculated Properties
JChem
Acid pKa
13.346526
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.9934512
LogD (pH = 7.4)
1.9934508
Log P
1.9934512
Molar Refractivity
76.8048
Polarizability
29.877747
Polar Surface Area
59.59
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.94
LOG S
-2.99
Solubility (Water)
2.88e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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