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Chemical ID: 6752781
Chemical ID:
6752781
Name [?]:
4-nitro-1H-pyrazole-3-carboxylate
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)/p-1
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:11nCCCNNCOO-N+OO-/rB:d1;s2;d3;s1s4;s3;d6;s6;s2;d9;s9;/rC:;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C4H2N3O4- |
All Atoms: | 13 |
Heavy Atoms: | 11 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -42.5678 |
Area: | 287.73 |
Solvation: | -49.761 |
Coulombic: | -22.0864 |
Bond Count [?]
All: | 11 |
Single: | 7 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 156.077 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | -0.06 |
LogP (Chemaxon): | 0.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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