Chemical ID: 7020997

CCOc1cc(ccc1O)C=NNC(=O)CNC(=O)c2ccccc2Br
Chemical ID:
7020997
Name [?]:
2-bromo-N-[(3-ethoxy-4-hydroxy-phenyl)methyleneaminocarbamoylmethyl]benzamide
SMILES [?]:
CCOc1cc(ccc1O)C=NNC(=O)CNC(=O)c2ccccc2Br
InChi [?]:
InChI=1/C18H18BrN3O4/c1-2-26-16-9-12(7-8-15(16)23)10-21-22-17(24)11-20-18(25)13-5-3-4-6-14(13)19/h3-10,23H,2,11H2,1H3,(H,20,25)(H,22,24)
InChi Info:
AuxInfo=1/1/N:1,2,22,23,21,24,7,8,5,11,16,6,20,25,9,4,14,18,26,17,12,13,10,15,19,3/rA:26nCCOCCCCCCOCNNCOCNCOCCCCCCBr/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s6;w11;s12;s13;d14;s14;s16;s17;d18;s18;s20;d21;s22;d23;d20s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H18BrN3O4
All Atoms:44
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:8.67837
Area:615.197
Solvation:-6.70156
Coulombic:-63.3141
Bond Count [?]
All:27
Single:18
Double:9
Rotors:9
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:420.257
H-Bond Donors:3
H-Bond Acceptors:7
XLogP:3.9
LogP (Chemaxon):2.76

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