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Chemical ID: 7215194
Chemical ID:
7215194
Name [?]:
None
SMILES [?]:
CCn1cc(c(n1)c2nc3c4c(c(sc4ncn3n2)C(=O)OCC)C)Cl
InChi [?]:
InChI=1/C16H15ClN6O2S/c1-4-22-6-9(17)11(20-22)13-19-14-10-8(3)12(16(24)25-5-2)26-15(10)18-7-23(14)21-13/h6-7H,4-5H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,24,25,2,23,4,17,12,5,11,6,13,8,10,15,20,26,16,9,7,19,3,18,21,22,14/rA:26nCCNCCCNCNCCCCSCNCNNCOOCCCCl/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;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H15ClN6O2S |
All Atoms: | 41 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9802 |
Area: | 590.758 |
Solvation: | -2.78873 |
Coulombic: | -42.5375 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 390.848 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.12 |
LogP (Chemaxon): | 3.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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