Chemical ID: 7087225

c1cc2c(cc1N3CCN(CC3)C(=O)CCl)OCO2
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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