Molecule

ID:45153

General Information
Structure
Molecular Formula
C₇H₆N₂O₆
Molecular Mass
214.13234
Exact Mass
214.02258592
Charge
0
InChI
InChI=1S/C7H6N2O6/c1-15-7(12)3-2-8-6(11)4(5(3)10)9(13)14/h2H,1H3,(H2,8,10,11)
InChIKey
XFKYOFYOTZRQAW-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cnc(c(c1O)[N+](=O)[O-])O
Isomeric Smiles
c1([N+](=O)[O-])c(c(C(=O)OC)cnc1O)O
Calculated Properties
JChem
Acid pKa
7.3996806
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.3310816
LogD (pH = 7.4)
1.0332001
Log P
1.3363614
Molar Refractivity
47.5264
Polarizability
17.297916
Polar Surface Area
125.47
Rotatable Bonds
3
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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