Chemical ID: 7162787

Cc1c(c2nc(cc(n2n1)C(F)F)c3cnn(c3C)C)Br
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

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Descriptor Annotations

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