Molecule

ID:77319

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₇NO₄
Molecular Mass
321.41128
Exact Mass
321.19400835
Charge
0
InChI
InChI=1S/C18H27NO4/c1-17(2,3)13-9-7-12(8-10-13)11-14(15(20)21)19-16(22)23-18(4,5)6/h7-10,14H,11H2,1-6H3,(H,19,22)(H,20,21)/t14-/m0/s1
InChIKey
NGWQIBYYDHXJJR-AWEZNQCLSA-N
Canonic Smiles
O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1ccc(cc1)C(C)(C)C
Isomeric Smiles
N(C(=O)OC(C)(C)C)[C@@H](Cc1ccc(cc1)C(C)(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
4.242294
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.836026
LogD (pH = 7.4)
1.1105306
Log P
4.1147685
Molar Refractivity
88.6552
Polarizability
34.765633
Polar Surface Area
75.63
Rotatable Bonds
7
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
No Data Available
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Molecule Details
References
Bioactivity
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