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Chemical ID: 6629062
Chemical ID:
6629062
Name [?]:
[4-bromo-2-[(4-ethoxybenzoyl)aminoiminomethyl]phenyl] 4-ethoxybenzoate
SMILES [?]:
CCOc1ccc(cc1)C(=O)NN=Cc2cc(ccc2OC(=O)c3ccc(cc3)OCC)Br
InChi [?]:
InChI=1/C25H23BrN2O5/c1-3-31-21-10-5-17(6-11-21)24(29)28-27-16-19-15-20(26)9-14-23(19)33-25(30)18-7-12-22(13-8-18)32-4-2/h5-16H,3-4H2,1-2H3,(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,32,2,31,6,8,25,29,18,5,9,26,28,19,16,14,7,24,15,17,4,27,20,10,22,33,13,12,11,23,3,30,21/E:(5,6)(7,8)(10,11)(12,13)/rA:33nCCOCCCCCCCONNCCCCCCCOCOCCCCCCOCCBr/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s20;s21;d22;s22;s24;d25;s26;d27;d24s28;s27;s30;s31;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H23BrN2O5 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1004 |
Area: | 712.753 |
Solvation: | -5.71848 |
Coulombic: | -55.0913 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 511.365 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 6.97 |
LogP (Chemaxon): | 5.44 |
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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