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Chemical ID: 6817973
Chemical ID:
6817973
Name [?]:
2-[(3-cyano-5,6,7,8-tetrahydro-1H-quinolin-2-yl)sulfanyl]-N-phenethyl-acetamide
SMILES [?]:
c1ccc(cc1)CCNC(=O)CSc2c(cc3c([nH+]2)CCCC3)C#N
InChi [?]:
InChI=1/C20H21N3OS/c21-13-17-12-16-8-4-5-9-18(16)23-20(17)25-14-19(24)22-11-10-15-6-2-1-3-7-15/h1-3,6-7,12H,4-5,8-11,14H2,(H,22,24)/p+1
InChi Info:
AuxInfo=1/1/N:1,2,6,22,21,3,5,23,20,7,8,16,24,12,4,17,15,18,10,14,25,9,19,11,13/E:(2,3)(6,7)/rA:25nCCCCCCCCNCOCSCCCCCN+CCCCCN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s18;s20;s21;s17s22;s15;t24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22N3OS+ |
All Atoms: | 47 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -20.8427 |
Area: | 595.56 |
Solvation: | -35.7317 |
Coulombic: | -12.3845 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 352.474 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.02 |
LogP (Chemaxon): | 3.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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