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Chemical ID: 4797217
Chemical ID:
4797217
Name [?]:
4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5,7-dimethyl-chromen-2-one
SMILES [?]:
Cc1cc(c2c(cc(=O)oc2c1)CN3CCN(CC3)c4cccc(c4)Cl)C
InChi [?]:
InChI=1/C22H23ClN2O2/c1-15-10-16(2)22-17(12-21(26)27-20(22)11-15)14-24-6-8-25(9-7-24)19-5-3-4-18(23)13-19/h3-5,10-13H,6-9,14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,27,22,23,21,15,19,16,18,3,12,7,25,13,2,4,6,24,20,11,8,5,26,14,17,9,10/E:(6,7)(8,9)/rA:27nCCCCCCCCOOCCCNCCNCCCCCCCCClC/rB:s1;s2;d3;s4;s5;d6;s7;d8;s8;d5s10;d2s11;s6;s13;s14;s15;s16;s17;s14s18;s17;s20;d21;s22;d23;d20s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23ClN2O2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3303 |
Area: | 579.705 |
Solvation: | -3.16231 |
Coulombic: | -31.4883 |
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: | 4.75 |
LogP (Chemaxon): | 5.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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