Molecule

ID:21269

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₉NO₆
Molecular Mass
379.44736
Exact Mass
379.19948765
Charge
0
InChI
InChI=1S/C20H29NO6/c1-6-7-13-8-9-16(17(10-13)25-5)26-14-11-15(18(22)23)21(12-14)19(24)27-20(2,3)4/h8-10,14-15H,6-7,11-12H2,1-5H3,(H,22,23)/t14-,15-/m0/s1
InChIKey
DNBSJHFXVAOLNH-GJZGRUSLSA-N
Canonic Smiles
CCCc1ccc(c(c1)OC)O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
Isomeric Smiles
N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1c(cc(cc1)CCC)OC
Calculated Properties
JChem
Acid pKa
3.5843742
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.7069651
LogD (pH = 7.4)
0.2689644
Log P
3.617393
Molar Refractivity
99.3436
Polarizability
39.123684
Polar Surface Area
85.3
Rotatable Bonds
8
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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