Molecule

ID:47583

General Information
Structure
Molecular Formula
C₁₃H₁₄ClF₃N₂O₅
Molecular Mass
370.7088696
Exact Mass
370.0543339
Charge
0
InChI
InChI=1S/C13H13F3N2O5.ClH/c1-22-12(19)9-5-8(6-17-9)23-11-3-2-7(13(14,15)16)4-10(11)18(20)21;/h2-4,8-9,17H,5-6H2,1H3;1H/t8-,9-;/m0./s1
InChIKey
QUBIBRRPDOVUGM-OZZZDHQUSA-N
Canonic Smiles
COC(=O)[C@H]1NC[C@H](C1)Oc1ccc(cc1[N+](=O)[O-])C(F)(F)F.Cl
Isomeric Smiles
Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccc(cc1[N+](=O)[O-])C(F)(F)F
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.0786563
LogD (pH = 7.4)
2.0090485
Log P
2.0530393
Molar Refractivity
71.7096
Polarizability
26.949009
Polar Surface Area
93.38
Rotatable Bonds
6
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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