Chemical ID: 5546357

CCC(C(=O)Nc1ccccc1C#N)Sc2nc3c(c4ccccc4n3CC)nn2
Chemical ID:
5546357
Name [?]:
None
SMILES [?]:
CCC(C(=O)Nc1ccccc1C#N)Sc2nc3c(c4ccccc4n3CC)nn2
InChi [?]:
InChI=1/C22H20N6OS/c1-3-18(21(29)24-16-11-7-5-9-14(16)13-23)30-22-25-20-19(26-27-22)15-10-6-8-12-17(15)28(20)4-2/h5-12,18H,3-4H2,1-2H3,(H,24,29)
InChi Info:
AuxInfo=1/1/N:1,28,2,27,10,22,9,23,11,21,8,24,13,12,20,7,25,3,19,18,4,16,14,6,17,29,30,26,5,15/rA:30cCCCCONCCCCCCCNSCNCCCCCCCCNCCNN/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;d7s11;s12;t13;s3;s15;s16;d17;s18;s19;s20;d21;s22;d23;d20s24;s18s25;s26;s27;d19;d16s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H20N6OS
All Atoms:30
Heavy Atoms:30
Chiral Atoms:1
ZAP Information [?]
Total:13.1027
Area:638.692
Solvation:-2.86458
Coulombic:-44.404
Bond Count [?]
All:33
Single:22
Double:10
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:416.5
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.54
LogP (Chemaxon):4.71

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Descriptor Annotations

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