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Chemical ID: 4404864
Chemical ID:
4404864
Name [?]:
3-[5-(4-nitrophenyl)-2-furyl]-N-(o-tolyl)prop-2-enamide
SMILES [?]:
Cc1ccccc1NC(=O)C=Cc2ccc(o2)c3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C20H16N2O4/c1-14-4-2-3-5-18(14)21-20(23)13-11-17-10-12-19(26-17)15-6-8-16(9-7-15)22(24)25/h2-13H,1H3,(H,21,23)
InChi Info:
AuxInfo=1/1/N:1,4,5,3,6,19,23,20,22,14,12,15,11,2,18,21,13,7,16,9,8,24,10,25,26,17/E:(6,7)(8,9)(24,25)/CRV:22.5/rA:26nCCCCCCCNCOCCCCCCOCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;w11;s12;d13;s14;d15;s13s16;s16;s18;d19;s20;d21;d18s22;s21;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H16N2O4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.90053 |
Area: | 547.818 |
Solvation: | -8.79492 |
Coulombic: | -40.2037 |
Bond Count [?]
All: | 28 |
Single: | 17 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 348.352 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.91 |
LogP (Chemaxon): | 3.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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