Molecule

ID:38535

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₁NO₄
Molecular Mass
315.36364
Exact Mass
315.14705816
Charge
0
InChI
InChI=1S/C18H21NO4/c1-18(2,3)23-17(22)19-15(16(20)21)11-13-9-6-8-12-7-4-5-10-14(12)13/h4-10,15H,11H2,1-3H3,(H,19,22)(H,20,21)/t15-/m0/s1
InChIKey
KHHIGWRTNILXLL-HNNXBMFYSA-N
Canonic Smiles
O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1cccc2c1cccc2
Isomeric Smiles
c1ccc2c(c1)c(ccc2)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
4.182688
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.2241063
LogD (pH = 7.4)
0.51402855
Log P
3.559189
Molar Refractivity
86.4395
Polarizability
34.968025
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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