Molecule

ID:120727

General Information
Structure
MolImage
Molecular Formula
C₁₈H₃₂N₂O₄
Molecular Mass
340.45768
Exact Mass
340.23620751
Charge
0
InChI
InChI=1S/C14H28N2.C4H4O4/c1-12(2)5-6-16-10-13(3)7-14(4,11-16)9-15-8-13;5-3(6)1-2-4(7)8/h12,15H,5-11H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKey
CBJFVEYNWKWTDZ-WLHGVMLRSA-N
Canonic Smiles
CC(CCN1CC2(C)CNCC(C1)(C2)C)C.OC(=O)/C=C/C(=O)O
Isomeric Smiles
C12(CC(CN(C1)CCC(C)C)(CNC2)C)C.C(=O)(/C=C/C(=O)O)O
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-3.6121213
LogD (pH = 7.4)
-1.5127028
Log P
2.4201343
Molar Refractivity
70.0119
Polarizability
28.150137
Polar Surface Area
15.27
Rotatable Bonds
5
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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