Chemical ID: 5461109

c1cc(ccc1NC(=O)CCC(=O)NN=Cc2cc(ccc2O)Br)F
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

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