Molecule

ID:69235

General Information
Structure
MolImage
Molecular Formula
C₉H₉FN₄O₅
Molecular Mass
272.1899632
Exact Mass
272.05569763
Charge
0
InChI
InChI=1S/C9H9FN4O5/c1-4(9(11)15)12-6-2-5(10)7(13(16)17)3-8(6)14(18)19/h2-4,12H,1H3,(H2,11,15)/t4-/m0/s1
InChIKey
NEPLBHLFDJOJGP-BYPYZUCNSA-N
Canonic Smiles
NC(=O)[C@@H](Nc1cc(F)c(cc1[N+](=O)[O-])[N+](=O)[O-])C
Isomeric Smiles
C(=O)([C@H](C)Nc1c(cc(c(c1)F)[N+](=O)[O-])[N+](=O)[O-])N
Calculated Properties
JChem
Acid pKa
9.6447
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.3584696
LogD (pH = 7.4)
1.3561574
Log P
1.3584992
Molar Refractivity
61.5099
Polarizability
22.030888
Polar Surface Area
141.4
Rotatable Bonds
5
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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