Molecule

ID:21201

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₅NO₅
Molecular Mass
335.3948
Exact Mass
335.17327291
Charge
0
InChI
InChI=1S/C18H25NO5/c1-11-7-6-8-15(12(11)2)23-13-9-14(16(20)21)19(10-13)17(22)24-18(3,4)5/h6-8,13-14H,9-10H2,1-5H3,(H,20,21)/t13-,14-/m0/s1
InChIKey
TWXSIXCMECBNHX-KBPBESRZSA-N
Canonic Smiles
O=C(N1C[C@H](C[C@H]1C(=O)O)Oc1cccc(c1C)C)OC(C)(C)C
Isomeric Smiles
N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1c(c(ccc1)C)C
Calculated Properties
JChem
Acid pKa
3.9651198
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.8563513
LogD (pH = 7.4)
0.22061506
Log P
3.3993485
Molar Refractivity
88.7196
Polarizability
34.67554
Polar Surface Area
76.07
Rotatable Bonds
5
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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