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Chemical ID: 6474446
Chemical ID:
6474446
Name [?]:
5-[(4-fluorophenyl)aminomethylene]-4-methyl-2,6-dioxo-1-phenethyl-pyridine-3-carbonitrile
SMILES [?]:
CC1=C(C(=O)N(C(=O)C1=CNc2ccc(cc2)F)CCc3ccccc3)C#N
InChi [?]:
InChI=1/C22H18FN3O2/c1-15-19(13-24)21(27)26(12-11-16-5-3-2-4-6-16)22(28)20(15)14-25-18-9-7-17(23)8-10-18/h2-10,14,25H,11-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,24,23,25,22,26,14,16,13,17,20,19,27,10,2,21,15,12,3,9,4,7,18,28,11,6,5,8/E:(3,4)(5,6)(7,8)(9,10)/rA:28nCCCCONCOCCNCCCCCCFCCCCCCCCCN/rB:s1;d2;s3;d4;s4;s6;d7;s2s7;w9;s10;s11;s12;d13;s14;d15;d12s16;s15;s6;s19;s20;s21;d22;s23;d24;d21s25;s3;t27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H18FN3O2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7624 |
Area: | 594.671 |
Solvation: | -4.10439 |
Coulombic: | -45.377 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 375.396 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.2 |
LogP (Chemaxon): | 3.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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