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Chemical ID: 7087225
Chemical ID:
7087225
Name [?]:
1-(4-benzo[1,3]dioxol-5-ylpiperazin-1-yl)-2-chloro-ethanone
SMILES [?]:
c1cc2c(cc1N3CCN(CC3)C(=O)CCl)OCO2
InChi [?]:
InChI=1/C13H15ClN2O3/c14-8-13(17)16-5-3-15(4-6-16)10-1-2-11-12(7-10)19-9-18-11/h1-2,7H,3-6,8-9H2
InChi Info:
AuxInfo=1/0/N:1,2,8,12,9,11,5,15,18,6,3,4,13,16,7,10,14,19,17/E:(3,4)(5,6)/rA:19nCCCCCCNCCNCCCOCClOCO/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;s7s11;s10;d13;s13;s15;s4;s17;s3s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H15ClN2O3 |
All Atoms: | 34 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.7067 |
Area: | 455.25 |
Solvation: | -4.67455 |
Coulombic: | -37.3579 |
Bond Count [?]
All: | 21 |
Single: | 17 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 282.723 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.66 |
LogP (Chemaxon): | 1.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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