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Chemical ID: 7095651
Chemical ID:
7095651
Name [?]:
2-[4-(benzo[1,3]dioxol-5-ylmethylaminomethyl)-2-chloro-6-methoxy-phenoxy]acetamide
SMILES [?]:
COc1cc(cc(c1OCC(=O)N)Cl)CNCc2ccc3c(c2)OCO3
InChi [?]:
InChI=1/C18H19ClN2O5/c1-23-16-6-12(4-13(19)18(16)24-9-17(20)22)8-21-7-11-2-3-14-15(5-11)26-10-25-14/h2-6,21H,7-10H2,1H3,(H2,20,22)
InChi Info:
AuxInfo=1/1/N:1,19,20,6,23,4,17,15,10,25,18,5,7,21,22,3,11,8,14,13,16,12,2,9,26,24/rA:26nCOCCCCCCOCCONClCNCCCCCCCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;d11;s11;s7;s5;s15;s16;s17;s18;d19;s20;d21;d18s22;s22;s24;s21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19ClN2O5 |
All Atoms: | 45 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.34844 |
Area: | 604.589 |
Solvation: | -7.76627 |
Coulombic: | -64.8717 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 378.807 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 1.84 |
LogP (Chemaxon): | 1.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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