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Chemical ID: 5796120
Chemical ID:
5796120
Name [?]:
[2-methoxy-4-[[2-(4-methylphenoxy)acetyl]aminoiminomethyl]phenyl] 3-bromobenzoate
SMILES [?]:
Cc1ccc(cc1)OCC(=O)NN=Cc2ccc(c(c2)OC)OC(=O)c3cccc(c3)Br
InChi [?]:
InChI=1/C24H21BrN2O5/c1-16-6-9-20(10-7-16)31-15-23(28)27-26-14-17-8-11-21(22(12-17)30-2)32-24(29)18-4-3-5-19(25)13-18/h3-14H,15H2,1-2H3,(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,22,28,27,29,3,7,16,4,6,17,20,31,14,9,2,15,26,30,5,18,19,10,24,32,13,12,11,25,21,8,23/E:(6,7)(9,10)/rA:32nCCCCCCCOCCONNCCCCCCCOCOCOCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s19;s21;s18;s23;d24;s24;s26;d27;s28;d29;d26s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H21BrN2O5 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2625 |
Area: | 709.258 |
Solvation: | -7.46896 |
Coulombic: | -53.7602 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 497.338 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 6.06 |
LogP (Chemaxon): | 5.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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