Chemical ID: 6700729

c1ccc(cc1)NC(=O)CSc2c(cc3c([nH+]2)CCCC3)C#N
Chemical ID:
6700729
Name [?]:
2-[(3-cyano-5,6,7,8-tetrahydro-1H-quinolin-2-yl)sulfanyl]-N-phenyl-acetamide
SMILES [?]:
c1ccc(cc1)NC(=O)CSc2c(cc3c([nH+]2)CCCC3)C#N
InChi [?]:
InChI=1/C18H17N3OS/c19-11-14-10-13-6-4-5-9-16(13)21-18(14)23-12-17(22)20-15-7-2-1-3-8-15/h1-3,7-8,10H,4-6,9,12H2,(H,20,22)/p+1
InChi Info:
AuxInfo=1/1/N:1,2,6,20,19,21,3,5,18,14,22,10,15,13,4,16,8,12,23,7,17,9,11/E:(2,3)(7,8)/rA:23nCCCCCCNCOCSCCCCCN+CCCCCN/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s16;s18;s19;s15s20;s13;t22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H18N3OS+
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:-22.4068
Area:537.73
Solvation:-35.8501
Coulombic:-10.9602
Bond Count [?]
All:25
Single:17
Double:7
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:324.421
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:2.72
LogP (Chemaxon):3.82

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue