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Chemical ID: 6646563
Chemical ID:
6646563
Name [?]:
[4-bromo-2-[[2-(4-nitrophenoxy)acetyl]aminoiminomethyl]phenyl] 4-methylbenzoate
SMILES [?]:
Cc1ccc(cc1)C(=O)Oc2ccc(cc2C=NNC(=O)COc3ccc(cc3)[N+](=O)[O-])Br
InChi [?]:
InChI=1/C23H18BrN3O6/c1-15-2-4-16(5-3-15)23(29)33-21-11-6-18(24)12-17(21)13-25-26-22(28)14-32-20-9-7-19(8-10-20)27(30)31/h2-13H,14H2,1H3,(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,3,7,4,6,13,26,28,25,29,12,15,17,22,2,5,16,14,27,24,11,20,8,33,18,19,30,21,9,31,32,23,10/E:(2,3)(4,5)(7,8)(9,10)(30,31)/CRV:27.5/rA:33nCCCCCCCCOOCCCCCCCNNCOCOCCCCCCN+OO-Br/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;s27;d30;s30;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H18BrN3O6 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.20852 |
Area: | 716.04 |
Solvation: | -11.6925 |
Coulombic: | -56.8762 |
Bond Count [?]
All: | 35 |
Single: | 22 |
Double: | 13 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 512.31 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 6.18 |
LogP (Chemaxon): | 5.46 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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