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Chemical ID: 4588714
Chemical ID:
4588714
Name [?]:
3-[5-(4-chlorophenyl)-2-furyl]-2-cyano-N-phenyl-prop-2-enamide
SMILES [?]:
c1ccc(cc1)NC(=O)C(=Cc2ccc(o2)c3ccc(cc3)Cl)C#N
InChi [?]:
InChI=1/C20H13ClN2O2/c21-16-8-6-14(7-9-16)19-11-10-18(25-19)12-15(13-22)20(24)23-17-4-2-1-3-5-17/h1-12H,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,18,22,19,21,13,14,11,24,17,10,20,4,12,15,8,23,25,7,9,16/E:(2,3)(4,5)(6,7)(8,9)/rA:25nCCCCCCNCOCCCCCCOCCCCCCClCN/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;w10;s11;d12;s13;d14;s12s15;s15;s17;d18;s19;d20;d17s21;s20;s10;t24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H13ClN2O2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4659 |
Area: | 557.002 |
Solvation: | -3.45912 |
Coulombic: | -33.2094 |
Bond Count [?]
All: | 27 |
Single: | 16 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 348.782 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.19 |
LogP (Chemaxon): | 4.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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