Chemical ID: 4883670

c1cc(cc(c1)Br)C2=Nn3c(nnc3SC2)c4ccc(cc4)F
Chemical ID:
4883670
Name [?]:
3-(3-bromophenyl)-9-(4-fluorophenyl)-5-thia-1,2,7,8-tetrazabicyclo[4.3.0]nona-2,6,8-triene
SMILES [?]:
c1cc(cc(c1)Br)C2=Nn3c(nnc3SC2)c4ccc(cc4)F
InChi [?]:
InChI=1/C16H10BrFN4S/c17-12-3-1-2-11(8-12)14-9-23-16-20-19-15(22(16)21-14)10-4-6-13(18)7-5-10/h1-8H,9H2
InChi Info:
AuxInfo=1/0/N:1,2,6,18,22,19,21,4,16,17,3,5,20,8,11,14,7,23,12,13,9,10,15/E:(4,5)(6,7)/rA:23nCCCCCCBrCNNCNNCSCCCCCCCF/rB:s1;d2;s3;d4;d1s5;s5;s3;d8;s9;s10;d11;s12;s10d13;s14;s8s15;s11;s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H10BrFN4S
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:10.241
Area:505.247
Solvation:-2.39021
Coulombic:-17.5218
Bond Count [?]
All:26
Single:17
Double:9
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:389.246
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:5.98
LogP (Chemaxon):4.26

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