Chemical ID: 6646529

Cc1cc(c(cc1Br)C(C)C)OCC(=O)NN=Cc2ccc(cc2)OCC(=O)O
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

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