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Chemical ID: 6451106
Chemical ID:
6451106
Name [?]:
2-cyanoethyl 5-cyano-2-methyl-6-methylsulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
SMILES [?]:
CC1=C(C(C(=C(N1)SC)C#N)c2ccccc2)C(=O)OCCC#N
InChi [?]:
InChI=1/C18H17N3O2S/c1-12-15(18(22)23-10-6-9-19)16(13-7-4-3-5-8-13)14(11-20)17(21-12)24-2/h3-5,7-8,16,21H,6,10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,9,15,14,16,22,13,17,23,21,10,2,12,5,3,4,6,18,24,11,7,19,20,8/E:(4,5)(7,8)/rA:24cCCCCCCNSCCNCCCCCCCOOCCCN/rB:s1;d2;s3;s4;d5;s2s6;s6;s8;s5;t10;s4;s12;d13;s14;d15;d12s16;s3;d18;s18;s20;s21;s22;t23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17N3O2S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.3252 |
Area: | 535.958 |
Solvation: | -3.07372 |
Coulombic: | -36.8146 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 339.413 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.44 |
LogP (Chemaxon): | 2.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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