Molecule

ID:72719

General Information
Structure
MolImage
Molecular Formula
C₁₉H₃₂N₂O₄
Molecular Mass
352.46838
Exact Mass
352.23620751
Charge
0
InChI
InChI=1S/C13H18O2.C6H14N2O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;7-4-2-1-3-5(8)6(9)10/h4-7,9-10H,8H2,1-3H3,(H,14,15);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1
InChIKey
IHHXIUAEPKVVII-ZSCHJXSPSA-N
Canonic Smiles
CC(Cc1ccc(cc1)C(C(=O)O)C)C.NCCCC[C@@H](C(=O)O)N
Isomeric Smiles
c1(ccc(cc1)C(C(=O)O)C)CC(C)C.C(=O)([C@H](CCCCN)N)O
Calculated Properties
JChem
Acid pKa
4.851939
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.1079764
LogD (pH = 7.4)
1.3373861
Log P
3.8435583
Molar Refractivity
60.7319
Polarizability
23.648134
Polar Surface Area
37.3
Rotatable Bonds
9
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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