ChemDB: Chemical Search
Download
Chemical ID: 6646532
Chemical ID:
6646532
Name [?]:
[4-[(3-methoxybenzoyl)aminoiminomethyl]phenyl] 4-bromobenzoate
SMILES [?]:
COc1cccc(c1)C(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(cc3)Br
InChi [?]:
InChI=1/C22H17BrN2O4/c1-28-20-4-2-3-17(13-20)21(26)25-24-14-15-5-11-19(12-6-15)29-22(27)16-7-9-18(23)10-8-16/h2-14H,1H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,5,6,4,15,19,24,28,25,27,16,18,8,13,14,23,7,26,17,3,9,21,29,12,11,10,22,2,20/E:(5,6)(7,8)(9,10)(11,12)/rA:29nCOCCCCCCCONNCCCCCCCOCOCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s9;s11;w12;s13;s14;d15;s16;d17;d14s18;s17;s20;d21;s21;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H17BrN2O4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8239 |
Area: | 641.857 |
Solvation: | -5.22256 |
Coulombic: | -47.5712 |
Bond Count [?]
All: | 31 |
Single: | 19 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 453.285 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 6.21 |
LogP (Chemaxon): | 5.01 |
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 |
---|