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Chemical ID: 7215419
Chemical ID:
7215419
Name [?]:
2-(4-bromo-5-methyl-3-nitro-pyrazol-1-yl)-N-[2-(5-methyl-3-nitro-pyrazol-1-yl)ethyl]acetamide
SMILES [?]:
Cc1cc(nn1CCNC(=O)Cn2c(c(c(n2)[N+](=O)[O-])Br)C)[N+](=O)[O-]
InChi [?]:
InChI=1/C12H14BrN7O5/c1-7-5-9(19(22)23)15-17(7)4-3-14-10(21)6-18-8(2)11(13)12(16-18)20(24)25/h5H,3-4,6H2,1-2H3,(H,14,21)
InChi Info:
AuxInfo=1/1/N:1,22,8,7,3,12,2,14,4,10,15,16,21,9,5,17,6,13,23,18,11,24,25,19,20/E:(22,23)(24,25)/CRV:19.5,20.5/rA:25nCCCCNNCCNCOCNCCCNN+OO-BrCN+OO-/rB:s1;d2;s3;d4;s2s5;s6;s7;s8;s9;d10;s10;s12;s13;d14;s15;s13d16;s16;d18;s18;s15;s14;s4;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H14BrN7O5 |
All Atoms: | 39 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -0.264991 |
Area: | 588.855 |
Solvation: | -14.9864 |
Coulombic: | -58.4207 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 416.188 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 1.53 |
LogP (Chemaxon): | 1.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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