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Chemical ID: 4651351
Chemical ID:
4651351
Name [?]:
2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridyl)sulfanyl]-N-(4-fluorophenyl)-acetamide
SMILES [?]:
c1ccc(cc1)c2c(c(nc(c2C#N)SCC(=O)Nc3ccc(cc3)F)N)C#N
InChi [?]:
InChI=1/C21H14FN5OS/c22-14-6-8-15(9-7-14)26-18(28)12-29-21-17(11-24)19(13-4-2-1-3-5-13)16(10-23)20(25)27-21/h1-9H,12H2,(H2,25,27)(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,22,24,21,25,28,13,16,4,23,20,8,12,17,7,9,11,26,29,14,27,19,10,18,15/E:(2,3)(4,5)(6,7)(8,9)/rA:29nCCCCCCCCCNCCCNSCCONCCCCCCFNCN/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;d7s11;s12;t13;s11;s15;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s23;s9;s8;t28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H14FN5OS |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7495 |
Area: | 619.446 |
Solvation: | -4.73669 |
Coulombic: | -52.6479 |
Bond Count [?]
All: | 31 |
Single: | 19 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 403.433 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 3.96 |
LogP (Chemaxon): | 4.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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