Chemical ID: 5794929

CCOc1cc(cc(c1O)Br)C=NNC(=O)CNC(=O)c2cc(c(c(c2)OC)OC)OC
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

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Descriptor Annotations

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