Chemical ID: 4815471

c1cc(c(cc1NC(=O)c2c(c3cc(c(nc3s2)N)C#N)N)C(F)(F)F)Br
Chemical ID:
4815471
Name [?]:
4,9-diamino-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-cyano-7-thia-5-azabicyclo[4.3.0]nona-2,4,8,10-tetraene-8-carboxamide
SMILES [?]:
c1cc(c(cc1NC(=O)c2c(c3cc(c(nc3s2)N)C#N)N)C(F)(F)F)Br
InChi [?]:
InChI=1/C16H9BrF3N5OS/c17-10-2-1-7(4-9(10)16(18,19)20)24-14(26)12-11(22)8-3-6(5-21)13(23)25-15(8)27-12/h1-4H,22H2,(H2,23,25)(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,2,13,5,20,14,6,12,4,3,11,10,15,8,17,23,27,24,25,26,21,22,19,7,16,9,18/E:(18,19,20)/rA:27nCCCCCCNCOCCCCCCNCSNCNNCFFFBr/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;d10;s11;s12;d13;s14;d15;d12s16;s10s17;s15;s14;t20;s11;s4;s23;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H9BrF3N5OS
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:10.8833
Area:569.453
Solvation:-3.35304
Coulombic:-80.8881
Bond Count [?]
All:29
Single:20
Double:8
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:456.241
H-Bond Donors:5
H-Bond Acceptors:5
XLogP:3.92
LogP (Chemaxon):4.28

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