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Chemical ID: 4652755
Chemical ID:
4652755
Name [?]:
None
SMILES [?]:
CCSc1nc2c(c3c(s2)COC(C3)(C)C)c4n1c(nn4)C
InChi [?]:
InChI=1/C15H18N4OS2/c1-5-21-14-16-13-11(12-18-17-8(2)19(12)14)9-6-15(3,4)20-7-10(9)22-13/h5-7H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,22,15,16,2,14,11,19,8,9,7,17,6,4,13,5,20,21,18,12,3,10/E:(3,4)/rA:22nCCSCNCCCCSCOCCCCCNCNNC/rB:s1;s2;s3;d4;s5;d6;s7;d8;s6s9;s9;s11;s12;s8s13;s13;s13;s7;s4s17;s18;d19;d17s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H18N4OS2 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1808 |
Area: | 500.337 |
Solvation: | -2.3276 |
Coulombic: | -25.5111 |
Bond Count [?]
All: | 25 |
Single: | 20 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 334.462 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.25 |
LogP (Chemaxon): | 2.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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