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Chemical ID: 5706208
Chemical ID:
5706208
Name [?]:
5-[(4-bromo-3-nitro-pyrazol-1-yl)methyl]furan-2-carboxylic acid
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)
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:18nCCCOCCNCCCNNOOBrCOO/rB:s1;d2;s3;d1s4;s5;s6;s7;d8;s9;s7d10;s10;d12;d12;s9;s3;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H6BrN3O5 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.46389 |
Area: | 442.586 |
Solvation: | -8.60075 |
Coulombic: | -55.1763 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 316.065 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.57 |
LogP (Chemaxon): | 1.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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