Molecule

ID:39013

General Information
Structure
Molecular Formula
C₁₆H₂₃NO₅
Molecular Mass
309.35752
Exact Mass
309.15762284
Charge
0
InChI
InChI=1S/C16H23NO5/c1-5-21-12-8-6-11(7-9-12)10-13(14(18)19)17-15(20)22-16(2,3)4/h6-9,13H,5,10H2,1-4H3,(H,17,20)(H,18,19)/t13-/m0/s1
InChIKey
NCLAAKQIHUIOIV-ZDUSSCGKSA-N
Canonic Smiles
CCOc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C
Isomeric Smiles
c1(ccc(cc1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)OCC
Calculated Properties
JChem
Acid pKa
3.7326758
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.0016124
LogD (pH = 7.4)
-0.5231632
Log P
2.7688491
Molar Refractivity
81.2011
Polarizability
31.872154
Polar Surface Area
84.86
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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