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Chemical ID: 4883670
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
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Experimental Annotations
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Descriptor Annotations
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