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Chemical ID: 5796779
Chemical ID:
5796779
Name [?]:
[4-[[2-(3,4-dimethylphenoxy)acetyl]aminoiminomethyl]phenyl] 2-bromobenzoate
SMILES [?]:
Cc1ccc(cc1C)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccccc3Br
InChi [?]:
InChI=1/C24H21BrN2O4/c1-16-7-10-20(13-17(16)2)30-15-23(28)27-26-14-18-8-11-19(12-9-18)31-24(29)21-5-3-4-6-22(21)25/h3-14H,15H2,1-2H3,(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,8,27,28,26,29,3,17,21,4,18,20,6,15,10,2,7,16,19,5,25,30,11,23,31,14,13,12,24,9,22/E:(8,9)(11,12)/rA:31nCCCCCCCCOCCONNCCCCCCCOCOCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;s10;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s19;s22;d23;s23;s25;d26;s27;d28;d25s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H21BrN2O4 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8551 |
Area: | 685.593 |
Solvation: | -6.2847 |
Coulombic: | -46.3656 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 481.339 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 6.85 |
LogP (Chemaxon): | 5.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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