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Chemical ID: 4281521
Chemical ID:
4281521
Name [?]:
4-methyl-N-[(5-nitro-2-furyl)methyleneamino]benzamide
SMILES [?]:
Cc1ccc(cc1)C(=O)NN=Cc2ccc(o2)[N+](=O)[O-]
InChi [?]:
InChI=1/C13H11N3O4/c1-9-2-4-10(5-3-9)13(17)15-14-8-11-6-7-12(20-11)16(18)19/h2-8H,1H3,(H,15,17)
InChi Info:
AuxInfo=1/1/N:1,3,7,4,6,14,15,12,2,5,13,16,8,11,10,18,9,19,20,17/E:(2,3)(4,5)(18,19)/CRV:16.5/rA:20nCCCCCCCCONNCCCCCON+OO-/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;w11;s12;d13;s14;d15;s13s16;s16;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H11N3O4 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 1.73319 |
Area: | 449.239 |
Solvation: | -9.49779 |
Coulombic: | -41.0546 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 273.244 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.07 |
LogP (Chemaxon): | 2.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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