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Chemical ID: 5594728
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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