Molecule

ID:39512

General Information
Structure
Molecular Formula
C₁₈H₂₅NO₆
Molecular Mass
351.3942
Exact Mass
351.16818753
Charge
0
InChI
InChI=1S/C18H25NO6/c1-18(2,3)25-17(23)19(4)14(16(21)22)10-11-15(20)24-12-13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3,(H,21,22)/t14-/m1/s1
InChIKey
NEJPFSNBCOTZHN-CQSZACIVSA-N
Canonic Smiles
CN([C@@H](C(=O)O)CCC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
Isomeric Smiles
N(C)([C@H](CCC(=O)OCc1ccccc1)C(=O)O)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
3.7873335
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.93984836
LogD (pH = 7.4)
-0.6138751
Log P
2.6542785
Molar Refractivity
90.4391
Polarizability
35.665302
Polar Surface Area
93.14
Rotatable Bonds
10
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
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Molecule Details
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References
Bioactivity
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