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Chemical ID: 4804573
Chemical ID:
4804573
Name [?]:
4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-7,8-dimethyl-chromen-2-one
SMILES [?]:
Cc1ccc2c(cc(=O)oc2c1C)CN3CCN(CC3)c4cccc(c4)Cl
InChi [?]:
InChI=1/C22H23ClN2O2/c1-15-6-7-20-17(12-21(26)27-22(20)16(15)2)14-24-8-10-25(11-9-24)19-5-3-4-18(23)13-19/h3-7,12-13H,8-11,14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,13,23,24,22,3,4,16,20,17,19,7,26,14,2,12,6,25,21,5,8,11,27,15,18,9,10/E:(8,9)(10,11)/rA:27nCCCCCCCCOOCCCCNCCNCCCCCCCCCl/rB:s1;s2;d3;s4;s5;d6;s7;d8;s8;d5s10;d2s11;s12;s6;s14;s15;s16;s17;s18;s15s19;s18;s21;d22;s23;d24;d21s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23ClN2O2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6202 |
Area: | 591.47 |
Solvation: | -3.16657 |
Coulombic: | -31.5331 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 382.883 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.54 |
LogP (Chemaxon): | 5.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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