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Chemical ID: 7222214
Chemical ID:
7222214
Name [?]:
None
SMILES [?]:
CCS(=O)(=O)N1CCCC(C1)c2nc3c4ccccc4ncn3n2
InChi [?]:
InChI=1/C16H19N5O2S/c1-2-24(22,23)20-9-5-6-12(10-20)15-18-16-13-7-3-4-8-14(13)17-11-21(16)19-15/h3-4,7-8,11-12H,2,5-6,9-10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,17,18,8,9,16,19,7,11,22,10,15,20,12,14,21,13,24,6,23,4,5,3/E:(22,23)/CRV:24.6/rA:24cCCSOONCCCCCCNCCCCCCCNCNN/rB:s1;s2;d3;d3;s3;s6;s7;s8;s9;s6s10;s10;s12;d13;s14;s15;d16;s17;d18;d15s19;s20;d21;s14s22;d12s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H19N5O2S |
All Atoms: | 43 |
Heavy Atoms: | 24 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.0841 |
Area: | 529.506 |
Solvation: | -3.15358 |
Coulombic: | -22.4217 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 345.421 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.52 |
LogP (Chemaxon): | 2.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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