ChemDB: Chemical Search
Download
Chemical ID: 4825464
Chemical ID:
4825464
Name [?]:
allyl 5-cyano-4-(2-methoxyphenyl)-2-methyl-6-methylsulfanyl-1,4-dihydropyridine-3-carboxylate
SMILES [?]:
CC1=C(C(C(=C(N1)SC)C#N)c2ccccc2OC)C(=O)OCC=C
InChi [?]:
InChI=1/C19H20N2O3S/c1-5-10-24-19(22)16-12(2)21-18(25-4)14(11-20)17(16)13-8-6-7-9-15(13)23-3/h5-9,17,21H,1,10H2,2-4H3
InChi Info:
AuxInfo=1/0/N:25,1,19,9,24,14,15,13,16,23,10,2,12,5,17,3,4,6,20,11,7,21,18,22,8/rA:25cCCCCCCNSCCNCCCCCCOCCOOCCC/rB:s1;d2;s3;s4;d5;s2s6;s6;s8;s5;t10;s4;s12;d13;s14;d15;d12s16;s17;s18;s3;d20;s20;s22;s23;d24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20N2O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.006 |
Area: | 538.033 |
Solvation: | -3.44488 |
Coulombic: | -43.4017 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 356.44 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.31 |
LogP (Chemaxon): | 2.57 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|