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Chemical ID: 6646529
Chemical ID:
6646529
Name [?]:
2-[4-[[2-(4-bromo-2-isopropyl-5-methyl-phenoxy)acetyl]aminoiminomethyl]phenoxy]acetic acid
SMILES [?]:
Cc1cc(c(cc1Br)C(C)C)OCC(=O)NN=Cc2ccc(cc2)OCC(=O)O
InChi [?]:
InChI=1/C21H23BrN2O5/c1-13(2)17-9-18(22)14(3)8-19(17)29-11-20(25)24-23-10-15-4-6-16(7-5-15)28-12-21(26)27/h4-10,13H,11-12H2,1-3H3,(H,24,25)(H,26,27)
InChi Info:
AuxInfo=1/1/N:10,11,1,20,24,21,23,3,6,18,13,26,9,2,19,22,5,7,4,14,27,8,17,16,15,28,29,25,12/E:(1,2)(4,5)(6,7)(26,27)/rA:29nCCCCCCCBrCCCOCCONNCCCCCCCOCCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;s9;s4;s12;s13;d14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s22;s25;s26;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23BrN2O5 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.59254 |
Area: | 671.968 |
Solvation: | -8.20667 |
Coulombic: | -59.3657 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 463.322 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 5.19 |
LogP (Chemaxon): | 4.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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