Chemical ID: 4851895

CCc1nc2c(c3c(s2)COC(C3)(C)C)c4n1c(nn4)SCC(=O)c5ccc(cc5)Br
Chemical ID:
4851895
Name [?]:
None
SMILES [?]:
CCc1nc2c(c3c(s2)COC(C3)(C)C)c4n1c(nn4)SCC(=O)c5ccc(cc5)Br
InChi [?]:
InChI=1/C22H21BrN4O2S2/c1-4-17-24-20-18(14-9-22(2,3)29-10-16(14)31-20)19-25-26-21(27(17)19)30-11-15(28)12-5-7-13(23)8-6-12/h5-8H,4,9-11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,14,15,2,26,30,27,29,13,10,22,25,28,7,23,8,3,6,16,5,18,12,31,4,20,19,17,24,11,21,9/E:(2,3)(5,6)(7,8)/rA:31nCCCNCCCCSCOCCCCCNCNNSCCOCCCCCCBr/rB:s1;s2;d3;s4;d5;s6;d7;s5s8;s8;s10;s11;s7s12;s12;s12;s6;s3s16;s17;d18;d16s19;s18;s21;s22;d23;s23;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H21BrN4O2S2
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:12.8091
Area:664.692
Solvation:-3.80817
Coulombic:-34.1997
Bond Count [?]
All:35
Single:26
Double:9
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:517.464
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:5.0
LogP (Chemaxon):4.17

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Descriptor Annotations

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