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Chemical ID: 6616506
Chemical ID:
6616506
Name [?]:
[4-(3-chlorophenyl)piperazin-1-yl]-(3,5-dichloro-4-ethoxy-phenyl)-methanone
SMILES [?]:
CCOc1c(cc(cc1Cl)C(=O)N2CCN(CC2)c3cccc(c3)Cl)Cl
InChi [?]:
InChI=1/C19H19Cl3N2O2/c1-2-26-18-16(21)10-13(11-17(18)22)19(25)24-8-6-23(7-9-24)15-5-3-4-14(20)12-15/h3-5,10-12H,2,6-9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,21,22,20,15,17,14,18,6,8,24,7,23,19,5,9,4,11,25,26,10,16,13,12,3/E:(6,7)(8,9)(10,11)(16,17)(21,22)/rA:26nCCOCCCCCCClCONCCNCCCCCCCCClCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s7;d11;s11;s13;s14;s15;s16;s13s17;s16;s19;d20;s21;d22;d19s23;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19Cl3N2O2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6845 |
Area: | 610.035 |
Solvation: | -3.56634 |
Coulombic: | -32.8641 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 413.725 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.58 |
LogP (Chemaxon): | 4.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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