ChemDB: Chemical Search
Download
Chemical ID: 6629020
Chemical ID:
6629020
Name [?]:
[4-bromo-2-[2-(4-chlorophenoxy)propanoylaminoiminomethyl]phenyl] 3-methylbenzoate
SMILES [?]:
Cc1cccc(c1)C(=O)Oc2ccc(cc2C=NNC(=O)C(C)Oc3ccc(cc3)Cl)Br
InChi [?]:
InChI=1/C24H20BrClN2O4/c1-15-4-3-5-17(12-15)24(30)32-22-11-6-19(25)13-18(22)14-27-28-23(29)16(2)31-21-9-7-20(26)8-10-21/h3-14,16H,1-2H3,(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,23,4,3,5,13,27,29,26,30,12,7,15,17,2,22,6,16,14,28,25,11,20,8,32,31,18,19,21,9,24,10/E:(7,8)(9,10)/rA:32cCCCCCCCCOOCCCCCCCNNCOCCOCCCCCCClBr/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s10;s11;d12;s13;d14;d11s15;s16;w17;s18;s19;d20;s20;s22;s22;s24;s25;d26;s27;d28;d25s29;s28;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H20BrClN2O4 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.5574 |
Area: | 695.281 |
Solvation: | -4.82457 |
Coulombic: | -48.6935 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 515.783 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 7.56 |
LogP (Chemaxon): | 6.56 |
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 |
---|