Chemical ID: 7027767

CC1(CC2=C(C(c3c(nc(nc3N2)SC)N)c4cccc(c4OC)OC)C(=O)C1)C
Chemical ID:
7027767
Name [?]:
None
SMILES [?]:
CC1(CC2=C(C(c3c(nc(nc3N2)SC)N)c4cccc(c4OC)OC)C(=O)C1)C
InChi [?]:
InChI=1/C22H26N4O3S/c1-22(2)9-12-16(13(27)10-22)15(11-7-6-8-14(28-3)18(11)29-4)17-19(23)25-21(30-5)26-20(17)24-12/h6-8,15H,9-10H2,1-5H3,(H3,23,24,25,26)
InChi Info:
AuxInfo=1/1/N:1,30,26,24,15,19,18,20,3,29,17,4,27,21,6,5,7,22,8,12,10,2,16,13,9,11,28,25,23,14/E:(1,2)/rA:30cCCCCCCCCNCNCNSCNCCCCCCOCOCCOCC/rB:s1;s2;s3;d4;s5;s6;s7;d8;s9;d10;d7s11;s4s12;s10;s14;s8;s6;s17;d18;s19;d20;d17s21;s22;s23;s21;s25;s5;d27;s2s27;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H26N4O3S
All Atoms:56
Heavy Atoms:30
Chiral Atoms:1
ZAP Information [?]
Total:9.13589
Area:586.63
Solvation:-5.52985
Coulombic:-61.5572
Bond Count [?]
All:33
Single:25
Double:8
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:426.533
H-Bond Donors:3
H-Bond Acceptors:5
XLogP:3.31
LogP (Chemaxon):3.44

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Descriptor Annotations

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