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Chemical ID: 4591303
Chemical ID:
4591303
Name [?]:
3-[5-(3-chlorophenyl)-2-furyl]-2-cyano-N-(3-fluorophenyl)-prop-2-enamide
SMILES [?]:
c1cc(cc(c1)Cl)c2ccc(o2)C=C(C#N)C(=O)Nc3cccc(c3)F
InChi [?]:
InChI=1/C20H12ClFN2O2/c21-15-4-1-3-13(9-15)19-8-7-18(26-19)10-14(12-23)20(25)24-17-6-2-5-16(22)11-17/h1-11H,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,22,2,6,23,21,10,9,4,13,25,15,3,14,5,24,20,11,8,17,7,26,16,19,18,12/rA:26nCCCCCCClCCCCOCCCNCONCCCCCCF/rB:s1;d2;s3;d4;d1s5;s5;s3;d8;s9;d10;s8s11;s11;w13;s14;t15;s14;d17;s17;s19;s20;d21;s22;d23;d20s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H12ClFN2O2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5265 |
Area: | 574.783 |
Solvation: | -3.84311 |
Coulombic: | -36.9815 |
Bond Count [?]
All: | 28 |
Single: | 17 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 366.773 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.35 |
LogP (Chemaxon): | 4.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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