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Chemical ID: 6299591
Chemical ID:
6299591
Name [?]:
5-[(4-bromo-3-nitro-pyrazol-1-yl)methyl]furan-2-carbaldehyde
SMILES [?]:
c1cc(oc1Cn2cc(c(n2)[N+](=O)[O-])Br)C=O
InChi [?]:
InChI=1/C9H6BrN3O4/c10-8-4-12(11-9(8)13(15)16)3-6-1-2-7(5-14)17-6/h1-2,4-5H,3H2
InChi Info:
AuxInfo=1/0/N:1,2,6,8,16,5,3,9,10,15,11,7,12,17,13,14,4/E:(15,16)/CRV:13.5/rA:17nCCCOCCNCCCNN+OO-BrCO/rB:s1;d2;s3;d1s4;s5;s6;s7;d8;s9;s7d10;s10;d12;s12;s9;s3;d16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H6BrN3O4 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 0.970746 |
Area: | 426.299 |
Solvation: | -9.68674 |
Coulombic: | -33.068 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 300.066 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 1.52 |
LogP (Chemaxon): | 1.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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