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Chemical ID: 6646763
Chemical ID:
6646763
Name [?]:
[4-[[2-(5-isopropyl-2-methyl-phenoxy)acetyl]aminoiminomethyl]phenyl] 4-bromobenzoate
SMILES [?]:
Cc1ccc(cc1OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(cc3)Br)C(C)C
InChi [?]:
InChI=1/C26H25BrN2O4/c1-17(2)21-7-4-18(3)24(14-21)32-16-25(30)29-28-15-19-5-12-23(13-6-19)33-26(31)20-8-10-22(27)11-9-20/h4-15,17H,16H2,1-3H3,(H,29,30)
InChi Info:
AuxInfo=1/1/N:32,33,1,3,16,20,4,25,29,26,28,17,19,6,14,9,31,2,15,24,5,27,18,7,10,22,30,13,12,11,23,8,21/E:(1,2)(5,6)(8,9)(10,11)(12,13)/rA:33nCCCCCCCOCCONNCCCCCCCOCOCCCCCCBrCCC/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;s27;s5;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H25BrN2O4 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4652 |
Area: | 742.333 |
Solvation: | -6.09309 |
Coulombic: | -47.4107 |
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.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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