Molecule

ID:38991

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁NO₄
Molecular Mass
279.33154
Exact Mass
279.14705816
Charge
0
InChI
InChI=1S/C15H21NO4/c1-10-5-7-11(8-6-10)9-12(13(17)18)16-14(19)20-15(2,3)4/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18)/t12-/m0/s1
InChIKey
JYRWNPUFECDJCX-LBPRGKRZSA-N
Canonic Smiles
O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1ccc(cc1)C
Isomeric Smiles
c1(ccc(cc1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)C
Calculated Properties
JChem
Acid pKa
4.136744
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.7044097
LogD (pH = 7.4)
0.007651149
Log P
3.083134
Molar Refractivity
75.0305
Polarizability
29.258196
Polar Surface Area
75.63
Rotatable Bonds
6
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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