Molecule

ID:21275

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₉BrFNO₅
Molecular Mass
404.2281632
Exact Mass
403.04306293
Charge
0
InChI
InChI=1S/C16H19BrFNO5/c1-16(2,3)24-15(22)19-8-10(7-13(19)14(20)21)23-9-4-5-11(17)12(18)6-9/h4-6,10,13H,7-8H2,1-3H3,(H,20,21)/t10-,13-/m0/s1
InChIKey
VNKPQJNCRQHDIB-GWCFXTLKSA-N
Canonic Smiles
O=C(N1C[C@H](C[C@H]1C(=O)O)Oc1ccc(c(c1)F)Br)OC(C)(C)C
Isomeric Smiles
N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1cc(c(cc1)Br)F
Calculated Properties
JChem
Acid pKa
3.1340024
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.9449253
LogD (pH = 7.4)
-0.1723884
Log P
3.28396
Molar Refractivity
86.4764
Polarizability
33.897038
Polar Surface Area
76.07
Rotatable Bonds
5
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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