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Chemical ID: 6646685
Chemical ID:
6646685
Name [?]:
[2-[[2-(2-allylphenoxy)acetyl]aminoiminomethyl]-4-bromo-phenyl] 4-methylbenzoate
SMILES [?]:
Cc1ccc(cc1)C(=O)Oc2ccc(cc2C=NNC(=O)COc3ccccc3CC=C)Br
InChi [?]:
InChI=1/C26H23BrN2O4/c1-3-6-19-7-4-5-8-23(19)32-17-25(30)29-28-16-21-15-22(27)13-14-24(21)33-26(31)20-11-9-18(2)10-12-20/h3-5,7-16H,1,6,17H2,2H3,(H,29,30)
InChi Info:
AuxInfo=1/1/N:32,1,31,27,26,30,28,25,3,7,4,6,13,12,15,17,22,2,29,5,16,14,24,11,20,8,33,18,19,21,9,23,10/E:(9,10)(11,12)/rA:33nCCCCCCCCOOCCCCCCCNNCOCOCCCCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s13;d14;d11s15;s16;w17;s18;s19;d20;s20;s22;s23;s24;d25;s26;d27;d24s28;s29;s30;d31;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H23BrN2O4 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.5408 |
Area: | 726.748 |
Solvation: | -5.62786 |
Coulombic: | -49.3442 |
Bond Count [?]
All: | 35 |
Single: | 22 |
Double: | 13 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 507.376 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 7.49 |
LogP (Chemaxon): | 6.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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