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Chemical ID: 4793095
Chemical ID:
4793095
Name [?]:
6-chloro-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7-methyl-chromen-2-one
SMILES [?]:
Cc1cc2c(cc1Cl)c(cc(=O)o2)CN3CCN(CC3)c4ccc(cc4)F
InChi [?]:
InChI=1/C21H20ClFN2O2/c1-14-10-20-18(12-19(14)22)15(11-21(26)27-20)13-24-6-8-25(9-7-24)17-4-2-16(23)3-5-17/h2-5,10-12H,6-9,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,23,25,22,26,16,20,17,19,3,10,6,14,2,9,24,21,5,7,4,11,8,27,15,18,12,13/E:(2,3)(4,5)(6,7)(8,9)/rA:27nCCCCCCCClCCCOOCNCCNCCCCCCCCF/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;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20ClFN2O2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.267 |
Area: | 573.87 |
Solvation: | -4.07972 |
Coulombic: | -34.2248 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 386.847 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.26 |
LogP (Chemaxon): | 5.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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