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Chemical ID: 4796439
Chemical ID:
4796439
Name [?]:
6-chloro-4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-7-methyl-chromen-2-one
SMILES [?]:
Cc1cc2c(cc1Cl)c(cc(=O)o2)CN3CCN(CC3)c4cccc(c4)Cl
InChi [?]:
InChI=1/C21H20Cl2N2O2/c1-14-9-20-18(12-19(14)23)15(10-21(26)27-20)13-24-5-7-25(8-6-24)17-4-2-3-16(22)11-17/h2-4,9-12H,5-8,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,23,24,22,16,20,17,19,3,10,26,6,14,2,9,25,21,5,7,4,11,27,8,15,18,12,13/E:(5,6)(7,8)/rA:27nCCCCCCCClCCCOOCNCCNCCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;d9;s10;d11;s4s11;s9;s14;s15;s16;s17;s18;s15s19;s18;s21;d22;s23;d24;d21s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20Cl2N2O2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8821 |
Area: | 602.705 |
Solvation: | -3.18552 |
Coulombic: | -31.51 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 403.301 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.72 |
LogP (Chemaxon): | 5.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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