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Chemical ID: 5081473
Chemical ID:
5081473
Name [?]:
7-(6-sulfanylpurin-9-yl)heptanenitrile
SMILES [?]:
c1nc2c(c(n1)S)ncn2CCCCCCC#N
InChi [?]:
InChI=1/C12H15N5S/c13-6-4-2-1-3-5-7-17-9-16-10-11(17)14-8-15-12(10)18/h8-9H,1-5,7H2,(H,14,15,18)
InChi Info:
AuxInfo=1/1/N:14,15,13,16,12,17,11,1,9,4,3,5,18,2,6,8,10,7/rA:18nCNCCCNSNCNCCCCCCCN/rB:s1;d2;s3;d4;d1s5;s5;s4;d8;s3s9;s10;s11;s12;s13;s14;s15;s16;t17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H15N5S |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.57961 |
Area: | 489.322 |
Solvation: | -2.65343 |
Coulombic: | -27.2897 |
Bond Count [?]
All: | 19 |
Single: | 14 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 261.347 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 1.82 |
LogP (Chemaxon): | 2.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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