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Chemical ID: 5796791
Chemical ID:
5796791
Name [?]:
[4-[[2-(2,6-dimethylphenoxy)acetyl]aminoiminomethyl]phenyl] 3-bromobenzoate
SMILES [?]:
Cc1cccc(c1OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3cccc(c3)Br)C
InChi [?]:
InChI=1/C24H21BrN2O4/c1-16-5-3-6-17(2)23(16)30-15-22(28)27-26-14-18-9-11-21(12-10-18)31-24(29)19-7-4-8-20(25)13-19/h3-14H,15H2,1-2H3,(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,31,4,26,3,5,25,27,16,20,17,19,29,14,9,2,6,15,24,28,18,10,7,22,30,13,12,11,23,8,21/E:(1,2)(5,6)(9,10)(11,12)(16,17)/rA:31nCCCCCCCOCCONNCCCCCCCOCOCCCCCCBrC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s18;s21;d22;s22;s24;d25;s26;d27;d24s28;s28;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H21BrN2O4 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5431 |
Area: | 694.189 |
Solvation: | -5.81165 |
Coulombic: | -47.3075 |
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: | 6.43 |
LogP (Chemaxon): | 5.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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