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Chemical ID: 5758022
Chemical ID:
5758022
Name [?]:
4-nitro-1H-pyrazole-3-carboxylic acid
SMILES [?]:
c1c(c(n[nH]1)C(=O)O)[N+](=O)[O-]
InChi [?]:
InChI=1/C4H3N3O4/c8-4(9)3-2(7(10)11)1-5-6-3/h1H,(H,5,6)(H,8,9)
InChi Info:
AuxInfo=1/1/N:1,2,3,6,5,4,9,7,8,10,11/E:(8,9)(10,11)/CRV:7.5/rA:11nCCCNNCOON+OO-/rB:d1;s2;d3;s1s4;s3;d6;s6;s2;d9;s9;/rC:;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C4H3N3O4 |
All Atoms: | 11 |
Heavy Atoms: | 11 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -1.49635 |
Area: | 289.858 |
Solvation: | -8.74279 |
Coulombic: | -45.959 |
Bond Count [?]
All: | 11 |
Single: | 7 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 157.084 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 0.42 |
LogP (Chemaxon): | 0.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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