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Chemical ID: 6698530
Chemical ID:
6698530
Name [?]:
5-[(4-bromo-3-nitro-pyrazol-1-yl)methyl]furan-2-carboxylate
SMILES [?]:
c1cc(oc1Cn2cc(c(n2)[N+](=O)[O-])Br)C(=O)[O-]
InChi [?]:
InChI=1/C9H6BrN3O5/c10-6-4-12(11-8(6)13(16)17)3-5-1-2-7(18-5)9(14)15/h1-2,4H,3H2,(H,14,15)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,6,8,5,9,3,10,16,15,11,7,12,17,18,13,14,4/E:(14,15)(16,17)/CRV:13.5/rA:18nCCCOCCNCCCNN+OO-BrCOO-/rB:s1;d2;s3;d1s4;s5;s6;s7;d8;s9;s7d10;s10;d12;s12;s9;s3;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H5BrN3O5- |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -39.3295 |
Area: | 440.558 |
Solvation: | -50.3434 |
Coulombic: | -28.2929 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 315.057 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 0.96 |
LogP (Chemaxon): | 1.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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