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Chemical ID: 7357616
Chemical ID:
7357616
Name [?]:
3-(2,3-dichlorophenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-prop-2-en-1-one
SMILES [?]:
c1cc(cc(c1)S(=O)(=O)N2CCN(CC2)C(=O)C=Cc3cccc(c3Cl)Cl)F
InChi [?]:
InChI=1/C19H17Cl2FN2O3S/c20-17-6-1-3-14(19(17)21)7-8-18(25)23-9-11-24(12-10-23)28(26,27)16-5-2-4-15(22)13-16/h1-8,13H,9-12H2
InChi Info:
AuxInfo=1/0/N:22,1,21,2,6,23,19,18,12,14,11,15,4,20,3,5,24,16,25,27,26,28,13,10,17,8,9,7/E:(9,10)(11,12)(26,27)/CRV:28.6/rA:28nCCCCCCSOONCCNCCCOCCCCCCCCClClF/rB:s1;d2;s3;d4;d1s5;s5;d7;d7;s7;s10;s11;s12;s13;s10s14;s13;d16;s16;w18;s19;s20;d21;s22;d23;d20s24;s25;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17Cl2FN2O3S |
All Atoms: | 45 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2882 |
Area: | 628.309 |
Solvation: | -4.41952 |
Coulombic: | -29.1073 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 443.32 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.94 |
LogP (Chemaxon): | 3.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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