Molecule

ID:54656

General Information
Structure
Molecular Formula
C₁₃H₁₈N₂O₂
Molecular Mass
234.29422
Exact Mass
234.13682783
Charge
0
InChI
InChI=1S/C13H18N2O2/c1-17-13(16)10-5-6-11(14)12(9-10)15-7-3-2-4-8-15/h5-6,9H,2-4,7-8,14H2,1H3
InChIKey
DHMBWTUCCQKRAH-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(c(c1)N1CCCCC1)N
Isomeric Smiles
c1(N2CCCCC2)cc(C(=O)OC)ccc1N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1004143
LogD (pH = 7.4)
2.1061335
Log P
2.106207
Molar Refractivity
69.3543
Polarizability
25.506208
Polar Surface Area
55.56
Rotatable Bonds
3
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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