ChemDB: Chemical Search
Download
Chemical ID: 6621478
Chemical ID:
6621478
Name [?]:
[4-[[2-(4-bromophenoxy)acetyl]aminoiminomethyl]phenyl] 2-chlorobenzoate
SMILES [?]:
c1ccc(c(c1)C(=O)Oc2ccc(cc2)C=NNC(=O)COc3ccc(cc3)Br)Cl
InChi [?]:
InChI=1/C22H16BrClN2O4/c23-16-7-11-17(12-8-16)29-14-21(27)26-25-13-15-5-9-18(10-6-15)30-22(28)19-3-1-2-4-20(19)24/h1-13H,14H2,(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,12,14,25,27,11,15,24,28,16,21,13,26,23,10,5,4,19,7,29,30,17,18,20,8,22,9/E:(5,6)(7,8)(9,10)(11,12)/rA:30nCCCCCCCOOCCCCCCCNNCOCOCCCCCCBrCl/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;d11;s12;d13;d10s14;s13;w16;s17;s18;d19;s19;s21;s22;s23;d24;s25;d26;d23s27;s26;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H16BrClN2O4 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5012 |
Area: | 679.508 |
Solvation: | -6.48652 |
Coulombic: | -46.4643 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 487.73 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 6.6 |
LogP (Chemaxon): | 5.56 |
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 |
---|