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Chemical ID: 5282760
Chemical ID:
5282760
Name [?]:
8-(4-chlorophenyl)sulfanyl-9H-purin-6-amine
SMILES [?]:
c1cc(ccc1Sc2[nH]c3c(n2)c(ncn3)N)Cl
InChi [?]:
InChI=1/C11H8ClN5S/c12-6-1-3-7(4-2-6)18-11-16-8-9(13)14-5-15-10(8)17-11/h1-5H,(H3,13,14,15,16,17)
InChi Info:
AuxInfo=1/1/N:2,4,1,5,15,3,6,11,13,10,8,18,17,14,16,12,9,7/E:(1,2)(3,4)/rA:18nCCCCCCSCNCCNCNCNNCl/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;d8s11;d11;s13;d14;d10s15;s13;s3;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H8ClN5S |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.65845 |
Area: | 447.392 |
Solvation: | -1.52635 |
Coulombic: | -47.3512 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 277.734 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 1 |
XLogP: | 2.49 |
LogP (Chemaxon): | 3.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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