Chemical ID: 4495732

Cc1ccc(c(c1)Br)NC(=O)c2c(c3cc(c(nc3s2)N)C#N)N
Chemical ID:
4495732
Name [?]:
4,9-diamino-N-(2-bromo-4-methyl-phenyl)-3-cyano-7-thia-5-azabicyclo[4.3.0]nona-2,4,8,10-tetraene-8-carboxamide
SMILES [?]:
Cc1ccc(c(c1)Br)NC(=O)c2c(c3cc(c(nc3s2)N)C#N)N
InChi [?]:
InChI=1/C16H12BrN5OS/c1-7-2-3-11(10(17)4-7)21-15(23)13-12(19)9-5-8(6-18)14(20)22-16(9)24-13/h2-5H,19H2,1H3,(H2,20,22)(H,21,23)
InChi Info:
AuxInfo=1/1/N:1,3,4,7,15,22,2,16,14,6,5,13,12,17,10,19,8,23,24,21,9,18,11,20/rA:24nCCCCCCCBrNCOCCCCCCNCSNCNN/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;d12;s13;s14;d15;s16;d17;d14s18;s12s19;s17;s16;t22;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H12BrN5OS
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:11.2982
Area:547.097
Solvation:-2.37927
Coulombic:-63.7703
Bond Count [?]
All:26
Single:17
Double:8
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:402.27
H-Bond Donors:5
H-Bond Acceptors:5
XLogP:3.43
LogP (Chemaxon):3.22

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Descriptor Annotations

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