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Chemical ID: 4478509
Chemical ID:
4478509
Name [?]:
N-(benzo[1,3]dioxol-5-ylmethyl)-2-(2,4,5-trichlorophenoxy)-acetamide
SMILES [?]:
c1cc2c(cc1CNC(=O)COc3cc(c(cc3Cl)Cl)Cl)OCO2
InChi [?]:
InChI=1/C16H12Cl3NO4/c17-10-4-12(19)14(5-11(10)18)22-7-16(21)20-6-9-1-2-13-15(3-9)24-8-23-13/h1-5H,6-8H2,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,2,5,17,14,7,11,23,6,16,15,18,3,13,4,9,20,21,19,8,10,12,24,22/rA:24nCCCCCCCNCOCOCCCCCCClClClOCO/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s18;s16;s15;s4;s22;s3s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12Cl3NO4 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.82496 |
Area: | 587.775 |
Solvation: | -5.86942 |
Coulombic: | -44.9042 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 388.629 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.44 |
LogP (Chemaxon): | 3.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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