Chemical ID: 6650559

C=CCOc1ccc(c(c1)C=NNC(=O)C(=O)Nc2ccc(cc2)F)Br
Chemical ID:
6650559
Name [?]:
N-[(5-allyloxy-2-bromo-phenyl)methyleneamino]-N'-(4-fluorophenyl)-oxamide
SMILES [?]:
C=CCOc1ccc(c(c1)C=NNC(=O)C(=O)Nc2ccc(cc2)F)Br
InChi [?]:
InChI=1/C18H15BrFN3O3/c1-2-9-26-15-7-8-16(19)12(10-15)11-21-23-18(25)17(24)22-14-5-3-13(20)4-6-14/h2-8,10-11H,1,9H2,(H,22,24)(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,2,21,23,20,24,6,7,3,10,11,9,22,19,5,8,16,14,26,25,12,18,13,17,15,4/E:(3,4)(5,6)/rA:26nCCCOCCCCCCCNNCOCONCCCCCCFBr/rB:d1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;w11;s12;s13;d14;s14;d16;s16;s18;s19;d20;s21;d22;d19s23;s22;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H15BrFN3O3
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:9.88269
Area:585.16
Solvation:-4.74631
Coulombic:-56.4161
Bond Count [?]
All:27
Single:17
Double:10
Rotors:9
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:420.233
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:4.51
LogP (Chemaxon):4.4

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue