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Chemical ID: 7219411
Chemical ID:
7219411
Name [?]:
None
SMILES [?]:
CCC1CCc2c(sc3c2c4nc(nn4cn3)CCn5ccc(n5)C)C1
InChi [?]:
InChI=1/C19H22N6S/c1-3-13-4-5-14-15(10-13)26-19-17(14)18-21-16(23-25(18)11-20-19)7-9-24-8-6-12(2)22-24/h6,8,11,13H,3-5,7,9-10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,25,2,4,5,22,18,21,19,26,16,23,3,6,7,13,10,11,9,17,12,24,14,20,15,8/rA:26cCCCCCCCSCCCNCNNCNCCNCCCNCC/rB:s1;s2;s3;s4;s5;d6;s7;s8;s6d9;s10;d11;s12;d13;s11s14;s15;s9d16;s13;s18;s19;s20;d21;s22;s20d23;s23;s3s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H22N6S |
All Atoms: | 48 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.0978 |
Area: | 581.903 |
Solvation: | -2.44974 |
Coulombic: | -20.8134 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 366.484 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 2.67 |
LogP (Chemaxon): | 4.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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