Chemical ID: 6862254

c1ccc2c(c1)ccc3n2c(nn3)SCC(=O)Nc4ccc(cc4)Br
Chemical ID:
6862254
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)ccc3n2c(nn3)SCC(=O)Nc4ccc(cc4)Br
InChi [?]:
InChI=1/C18H13BrN4OS/c19-13-6-8-14(9-7-13)20-17(24)11-25-18-22-21-16-10-5-12-3-1-2-4-15(12)23(16)18/h1-10H,11H2,(H,20,24)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,7,21,23,20,24,8,15,5,22,19,4,9,16,11,25,18,13,12,10,17,14/E:(6,7)(8,9)/rA:25nCCCCCCCCCNCNNSCCONCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;s4s9;s10;d11;d9s12;s11;s14;s15;d16;s16;s18;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H13BrN4OS
All Atoms:38
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:11.1769
Area:558.995
Solvation:-2.79801
Coulombic:-33.5277
Bond Count [?]
All:28
Single:18
Double:10
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:413.292
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:5.15
LogP (Chemaxon):4.53

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