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Chemical ID: 6451465
Chemical ID:
6451465
Name [?]:
[4-bromo-2-[[2-(2-tert-butylphenoxy)acetyl]aminoiminomethyl]phenyl] 4-bromobenzoate
SMILES [?]:
CC(C)(C)c1ccccc1OCC(=O)NN=Cc2cc(ccc2OC(=O)c3ccc(cc3)Br)Br
InChi [?]:
InChI=1/C26H24Br2N2O4/c1-26(2,3)21-6-4-5-7-23(21)33-16-24(31)30-29-15-18-14-20(28)12-13-22(18)34-25(32)17-8-10-19(27)11-9-17/h4-15H,16H2,1-3H3,(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,3,4,7,8,6,9,28,32,29,31,21,22,19,17,12,27,18,30,20,5,23,10,13,25,2,33,34,16,15,14,26,11,24/E:(1,2,3)(8,9)(10,11)/rA:34nCCCCCCCCCCOCCONNCCCCCCCOCOCCCCCCBrBr/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s10;s11;s12;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s23;s24;d25;s25;s27;d28;s29;d30;d27s31;s30;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H24Br2N2O4 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.1276 |
Area: | 739.823 |
Solvation: | -5.36795 |
Coulombic: | -48.2832 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 588.288 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 8.38 |
LogP (Chemaxon): | 7.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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