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Chemical ID: 4815471
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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