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Chemical ID: 7215274
Chemical ID:
7215274
Name [?]:
None
SMILES [?]:
CCn1ccc(n1)c2nc3c4c(c(sc4ncn3n2)C(=O)OCC)C
InChi [?]:
InChI=1/C16H16N6O2S/c1-4-21-7-6-10(19-21)13-18-14-11-9(3)12(16(23)24-5-2)25-15(11)17-8-22(14)20-13/h6-8H,4-5H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,24,25,2,23,5,4,17,12,6,11,13,8,10,15,20,16,9,7,19,3,18,21,22,14/rA:25nCCNCCCNCNCCCCSCNCNNCOOCCC/rB:s1;s2;s3;d4;s5;s3d6;s6;s8;d9;s10;s11;d12;s13;d11s14;s15;d16;s10s17;d8s18;s13;d20;s20;s22;s23;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H16N6O2S |
All Atoms: | 41 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.091 |
Area: | 564.994 |
Solvation: | -3.03385 |
Coulombic: | -41.6714 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 356.403 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.58 |
LogP (Chemaxon): | 2.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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