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Chemical ID: 5461109
Chemical ID:
5461109
Name [?]:
N'-[(5-bromo-2-hydroxy-phenyl)methyleneamino]-N-(4-fluorophenyl)-butanediamide
SMILES [?]:
c1cc(ccc1NC(=O)CCC(=O)NN=Cc2cc(ccc2O)Br)F
InChi [?]:
InChI=1/C17H15BrFN3O3/c18-12-1-6-15(23)11(9-12)10-20-22-17(25)8-7-16(24)21-14-4-2-13(19)3-5-14/h1-6,9-10,23H,7-8H2,(H,21,24)(H,22,25)
InChi Info:
AuxInfo=1/1/N:20,2,4,1,5,21,10,11,18,16,17,19,3,6,22,8,12,24,25,15,7,14,23,9,13/E:(2,3)(4,5)/rA:25nCCCCCCNCOCCCONNCCCCCCCOBrF/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;s10;s11;d12;s12;s14;w15;s16;s17;d18;s19;d20;d17s21;s22;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15BrFN3O3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.57649 |
Area: | 573.847 |
Solvation: | -5.76969 |
Coulombic: | -56.1481 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 408.222 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 3.56 |
LogP (Chemaxon): | 3.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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