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Chemical ID: 5567070
Chemical ID:
5567070
Name [?]:
methyl 4-nitro-1-oxido-pyridine-3-carboxylate
SMILES [?]:
COC(=O)c1c[n+](ccc1[N+](=O)[O-])[O-]
InChi [?]:
InChI=1/C7H6N2O5/c1-14-7(10)5-4-8(11)3-2-6(5)9(12)13/h2-4H,1H3
InChi Info:
AuxInfo=1/0/N:1,9,8,6,5,10,3,7,11,4,14,12,13,2/E:(12,13)/CRV:8.5,9.5/rA:14nCOCOCCN+CCCN+OO-O-/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s10;d11;s11;s7;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H6N2O5 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -9.68503 |
Area: | 350.397 |
Solvation: | -18.445 |
Coulombic: | -31.8402 |
Bond Count [?]
All: | 14 |
Single: | 9 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 198.133 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | -0.05 |
LogP (Chemaxon): | -1.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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