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Chemical ID: 5277333
Chemical ID:
5277333
Name [?]:
2-cyano-N-(4-nitrophenyl)-3-[5-(3-nitrophenyl)-2-furyl]-prop-2-enamide
SMILES [?]:
c1cc(cc(c1)[N+](=O)[O-])c2ccc(o2)C=C(C#N)C(=O)Nc3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C20H12N4O6/c21-12-14(20(25)22-15-4-6-16(7-5-15)23(26)27)11-18-8-9-19(30-18)13-2-1-3-17(10-13)24(28)29/h1-11H,(H,22,25)
InChi Info:
AuxInfo=1/1/N:1,2,6,23,27,24,26,12,11,4,15,17,3,16,22,25,5,13,10,19,18,21,28,7,20,29,30,8,9,14/E:(4,5)(6,7)(26,27)(28,29)/CRV:23.5,24.5/rA:30nCCCCCCN+OO-CCCCOCCCNCONCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;d10;s11;d12;s10s13;s13;w15;s16;t17;s16;d19;s19;s21;s22;d23;s24;d25;d22s26;s25;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H12N4O6 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 1.82706 |
Area: | 624.958 |
Solvation: | -13.7969 |
Coulombic: | -54.9393 |
Bond Count [?]
All: | 32 |
Single: | 19 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 404.333 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 4.11 |
LogP (Chemaxon): | 3.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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