ChemDB: Chemical Search
Download
Chemical ID: 7020997
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 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|