ChemDB: Chemical Search
Download
Chemical ID: 6966753
Chemical ID:
6966753
Name [?]:
N-[(2-benzyloxyphenyl)methyleneamino]-3-bromo-4-methoxy-benzamide
SMILES [?]:
COc1ccc(cc1Br)C(=O)NN=Cc2ccccc2OCc3ccccc3
InChi [?]:
InChI=1/C22H19BrN2O3/c1-27-21-12-11-17(13-19(21)23)22(26)25-24-14-18-9-5-6-10-20(18)28-15-16-7-3-2-4-8-16/h2-14H,15H2,1H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,26,25,27,17,18,24,28,16,19,5,4,7,14,22,23,6,15,8,20,3,10,9,13,12,11,2,21/E:(3,4)(7,8)/rA:28nCOCCCCCCBrCONNCCCCCCCOCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;d10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s20;s21;s22;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H19BrN2O3 |
All Atoms: | 47 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.2054 |
Area: | 612.208 |
Solvation: | -7.09981 |
Coulombic: | -34.2668 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 439.302 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.33 |
LogP (Chemaxon): | 5.31 |
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 |
---|