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Chemical ID: 7164387
Chemical ID:
7164387
Name [?]:
2-[(4-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carbonitrile
SMILES [?]:
COc1ccc(cc1)C2C3C(=O)CCC=C3NC(=C2C#N)SCc4ccc(cc4)Cl
InChi [?]:
InChI=1/C24H21ClN2O2S/c1-29-18-11-7-16(8-12-18)22-19(13-26)24(27-20-3-2-4-21(28)23(20)22)30-14-15-5-9-17(25)10-6-15/h3,5-12,22-23,27H,2,4,14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,14,15,13,25,29,5,7,26,28,4,8,20,23,24,6,27,3,19,16,11,9,10,18,30,21,17,12,2,22/E:(5,6)(7,8)(9,10)(11,12)/rA:30cCOCCCCCCCCCOCCCCNCCCNSCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s11;s13;s14;s10d15;s16;s17;s9d18;s19;t20;s18;s22;s23;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H21ClN2O2S |
All Atoms: | 51 |
Heavy Atoms: | 30 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.4417 |
Area: | 640.409 |
Solvation: | -4.56856 |
Coulombic: | -31.0316 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 436.955 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.11 |
LogP (Chemaxon): | 4.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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