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Chemical ID: 5848314
Chemical ID:
5848314
Name [?]:
7,7-dimethyl-5-oxo-2-(3-oxo-3-phenyl-propyl)sulfanyl-6,8-dihydroquinoline-3-carbonitrile
SMILES [?]:
CC1(Cc2c(cc(c(n2)SCCC(=O)c3ccccc3)C#N)C(=O)C1)C
InChi [?]:
InChI=1/C21H20N2O2S/c1-21(2)11-17-16(19(25)12-21)10-15(13-22)20(23-17)26-9-8-18(24)14-6-4-3-5-7-14/h3-7,10H,8-9,11-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,26,18,17,19,16,20,12,11,6,3,25,21,15,7,5,4,13,23,8,2,22,9,14,24,10/E:(1,2)(4,5)(6,7)/rA:26nCCCCCCCCNSCCCOCCCCCCCNCOCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s10;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s7;t21;s5;d23;s2s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20N2O2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.398 |
Area: | 594.925 |
Solvation: | -3.47509 |
Coulombic: | -25.6919 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 364.462 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.82 |
LogP (Chemaxon): | 3.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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