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Chemical ID: 5546357
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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