ChemDB: Chemical Search
Download
Chemical ID: 5796336
Chemical ID:
5796336
Name [?]:
[3-[[2-(2-isopropyl-5-methyl-phenoxy)acetyl]aminoiminomethyl]phenyl] 2-bromobenzoate
SMILES [?]:
Cc1ccc(c(c1)OCC(=O)NN=Cc2cccc(c2)OC(=O)c3ccccc3Br)C(C)C
InChi [?]:
InChI=1/C26H25BrN2O4/c1-17(2)21-12-11-18(3)13-24(21)32-16-25(30)29-28-15-19-7-6-8-20(14-19)33-26(31)22-9-4-5-10-23(22)27/h4-15,17H,16H2,1-3H3,(H,29,30)
InChi Info:
AuxInfo=1/1/N:32,33,1,26,27,17,16,18,25,28,3,4,7,20,14,9,31,2,15,19,5,24,29,6,10,22,30,13,12,11,23,8,21/E:(1,2)/rA:33nCCCCCCCOCCONNCCCCCCCOCOCCCCCCBrCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s19;s21;d22;s22;s24;d25;s26;d27;d24s28;s29;s5;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H25BrN2O4 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1254 |
Area: | 731.84 |
Solvation: | -6.17062 |
Coulombic: | -47.2549 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 509.392 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 7.61 |
LogP (Chemaxon): | 6.7 |
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 |
---|