Chemical ID: 5796791

Cc1cccc(c1OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3cccc(c3)Br)C
Chemical ID:
5796791
Name [?]:
[4-[[2-(2,6-dimethylphenoxy)acetyl]aminoiminomethyl]phenyl] 3-bromobenzoate
SMILES [?]:
Cc1cccc(c1OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3cccc(c3)Br)C
InChi [?]:
InChI=1/C24H21BrN2O4/c1-16-5-3-6-17(2)23(16)30-15-22(28)27-26-14-18-9-11-21(12-10-18)31-24(29)19-7-4-8-20(25)13-19/h3-14H,15H2,1-2H3,(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,31,4,26,3,5,25,27,16,20,17,19,29,14,9,2,6,15,24,28,18,10,7,22,30,13,12,11,23,8,21/E:(1,2)(5,6)(9,10)(11,12)(16,17)/rA:31nCCCCCCCOCCONNCCCCCCCOCOCCCCCCBrC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s18;s21;d22;s22;s24;d25;s26;d27;d24s28;s28;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H21BrN2O4
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:11.5431
Area:694.189
Solvation:-5.81165
Coulombic:-47.3075
Bond Count [?]
All:33
Single:21
Double:12
Rotors:9
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:481.339
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:6.43
LogP (Chemaxon):5.97

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue