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Chemical ID: 7020930
Chemical ID:
7020930
Name [?]:
N-[2-[(3,4-dimethoxyphenyl)methyleneaminocarbamoyl]ethyl]-3,4,5-trimethoxy-benzamide
SMILES [?]:
COc1ccc(cc1OC)C=NNC(=O)CCNC(=O)c2cc(c(c(c2)OC)OC)OC
InChi [?]:
InChI=1/C22H27N3O7/c1-28-16-7-6-14(10-17(16)29-2)13-24-25-20(26)8-9-23-22(27)15-11-18(30-3)21(32-5)19(12-15)31-4/h6-7,10-13H,8-9H2,1-5H3,(H,23,27)(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,10,28,32,30,5,4,16,17,7,26,22,11,6,21,3,8,25,23,14,24,19,18,12,13,15,20,2,9,27,31,29/E:(3,4)(11,12)(18,19)(30,31)/rA:32nCOCCCCCCOCCNNCOCCNCOCCCCCCOCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;w11;s12;s13;d14;s14;s16;s17;s18;d19;s19;s21;d22;s23;d24;d21s25;s25;s27;s24;s29;s23;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H27N3O7 |
All Atoms: | 59 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.2672 |
Area: | 725.575 |
Solvation: | -12.8722 |
Coulombic: | -71.7969 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 13 |
Chiral: | 1 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 445.466 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 10 |
XLogP: | 2.23 |
LogP (Chemaxon): | 1.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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