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Chemical ID: 6412300
Chemical ID:
6412300
Name [?]:
[2-[[2-(4-bromo-2-isopropyl-5-methyl-phenoxy)acetyl]aminoiminomethyl]-4-methoxy-phenyl] acetate
SMILES [?]:
Cc1cc(c(cc1Br)C(C)C)OCC(=O)NN=Cc2cc(ccc2OC(=O)C)OC
InChi [?]:
InChI=1/C22H25BrN2O5/c1-13(2)18-10-19(23)14(3)8-21(18)29-12-22(27)25-24-11-16-9-17(28-5)6-7-20(16)30-15(4)26/h6-11,13H,12H2,1-5H3,(H,25,27)
InChi Info:
AuxInfo=1/1/N:10,11,1,28,30,22,23,3,20,6,18,13,9,2,26,19,21,5,7,24,4,14,8,17,16,27,15,29,12,25/E:(1,2)/rA:30nCCCCCCCBrCCCOCCONNCCCCCCCOCOCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;s9;s4;s12;s13;d14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s24;s25;d26;s26;s21;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H25BrN2O5 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2248 |
Area: | 679.175 |
Solvation: | -6.75454 |
Coulombic: | -50.4112 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 477.348 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.59 |
LogP (Chemaxon): | 4.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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