Chemical ID: 5594728

COc1ccc(cc1OC)C=NNC(=O)CNC(=O)c2ccccc2Br
Chemical ID:
5594728
Name [?]:
2-bromo-N-[(3,4-dimethoxyphenyl)methyleneaminocarbamoylmethyl]benzamide
SMILES [?]:
COc1ccc(cc1OC)C=NNC(=O)CNC(=O)c2ccccc2Br
InChi [?]:
InChI=1/C18H18BrN3O4/c1-25-15-8-7-12(9-16(15)26-2)10-21-22-17(23)11-20-18(24)13-5-3-4-6-14(13)19/h3-10H,11H2,1-2H3,(H,20,24)(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,10,22,23,21,24,5,4,7,11,16,6,20,25,3,8,14,18,26,17,12,13,15,19,2,9/rA:26nCOCCCCCCOCCNNCOCNCOCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;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:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:7.40097
Area:598.325
Solvation:-7.55715
Coulombic:-53.8305
Bond Count [?]
All:27
Single:18
Double:9
Rotors:9
Chiral:1
Rigid Segments:8
Chemical Properties
Molecular Weight:420.257
H-Bond Donors:2
H-Bond Acceptors:7
XLogP:3.53
LogP (Chemaxon):2.45

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