ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6708549

Chemical ID:

6708549

Name [?]:

ethyl 5-cyano-2-methyl-6-methylsulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxylate

SMILES [?]:

CCOC(=O)C1=C(NC(=C(C1c2ccccc2)C#N)SC)C

InChi [?]:

InChI=1/C17H18N2O2S/c1-4-21-17(20)14-11(2)19-16(22-3)13(10-18)15(14)12-8-6-5-7-9-12/h5-9,15,19H,4H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,22,21,2,15,14,16,13,17,18,7,12,10,6,11,9,4,19,8,5,3,20/E:(6,7)(8,9)/rA:22cCCOCOCCNCCCCCCCCCCNSCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s6s10;s11;s12;d13;s14;d15;d12s16;s10;t18;s9;s20;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₈N₂O₂S
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	1

ZAP Information [?]

Total:	10.061
Area:	502.148
Solvation:	-2.49274
Coulombic:	-35.1694

Bond Count [?]

All:	23
Single:	16
Double:	6
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	314.403
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.21
LogP (Chemaxon):	2.43

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value