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Chemical ID: 5794929
Chemical ID:
5794929
Name [?]:
N-[(3-bromo-5-ethoxy-4-hydroxy-phenyl)methyleneaminocarbamoylmethyl]-3,4,5-trimethoxy-benzamide
SMILES [?]:
CCOc1cc(cc(c1O)Br)C=NNC(=O)CNC(=O)c2cc(c(c(c2)OC)OC)OC
InChi [?]:
InChI=1/C21H24BrN3O7/c1-5-32-15-7-12(6-14(22)19(15)27)10-24-25-18(26)11-23-21(28)13-8-16(29-2)20(31-4)17(9-13)30-3/h6-10,27H,5,11H2,1-4H3,(H,23,28)(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,28,32,30,2,7,5,26,22,12,17,6,21,8,4,25,23,15,9,24,19,11,18,13,14,16,10,20,27,31,29,3/E:(2,3)(8,9)(16,17)(29,30)/rA:32nCCOCCCCCCOBrCNNCOCNCOCCCCCCOCOCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s8;s6;w12;s13;s14;d15;s15;s17;s18;d19;s19;s21;d22;s23;d24;d21s25;s25;s27;s24;s29;s23;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H24BrN3O7 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.80413 |
Area: | 710.439 |
Solvation: | -10.9568 |
Coulombic: | -82.6084 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 510.335 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 10 |
XLogP: | 3.24 |
LogP (Chemaxon): | 2.01 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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