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Chemical ID: 7162787
Chemical ID:
7162787
Name [?]:
9-bromo-5-(difluoromethyl)-3-(1,5-dimethylpyrazol-4-yl)-8-methyl-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tetraene
SMILES [?]:
Cc1c(c2nc(cc(n2n1)C(F)F)c3cnn(c3C)C)Br
InChi [?]:
InChI=1/C13H12BrF2N5/c1-6-11(14)13-18-9(8-5-17-20(3)7(8)2)4-10(12(15)16)21(13)19-6/h4-5,12H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,19,20,7,15,2,18,14,6,8,3,11,4,21,12,13,16,5,10,17,9/E:(15,16)/rA:21nCCCCNCCCNNCFFCCNNCCCBr/rB:s1;s2;d3;s4;d5;s6;d7;s4s8;d2s9;s8;s11;s11;s6;s14;d15;s16;d14s17;s18;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H12BrF2N5 |
All Atoms: | 33 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.83588 |
Area: | 458.296 |
Solvation: | -4.62153 |
Coulombic: | -21.9636 |
Bond Count [?]
All: | 23 |
Single: | 17 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 356.169 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 2.37 |
LogP (Chemaxon): | 2.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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