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Chemical ID: 4760308
Chemical ID:
4760308
Name [?]:
2-[(4-chlorophenyl)methylsulfanyl]-6-propyl-pyrimidin-4-ol
SMILES [?]:
CCCc1cc(nc(n1)SCc2ccc(cc2)Cl)O
InChi [?]:
InChI=1/C14H15ClN2OS/c1-2-3-12-8-13(18)17-14(16-12)19-9-10-4-6-11(15)7-5-10/h4-8H,2-3,9H2,1H3,(H,16,17,18)
InChi Info:
AuxInfo=1/1/N:1,2,3,13,17,14,16,5,11,12,15,4,6,8,18,9,7,19,10/E:(4,5)(6,7)/rA:19nCCCCCCNCNSCCCCCCCClO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s10;s11;s12;d13;s14;d15;d12s16;s15;s6;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H15ClN2OS |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5657 |
Area: | 508.176 |
Solvation: | -2.13874 |
Coulombic: | -30.6578 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 294.8 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 4.09 |
LogP (Chemaxon): | 5.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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