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Chemical ID: 4770655
Chemical ID:
4770655
Name [?]:
4,6-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-pyrimidine
SMILES [?]:
Cc1cc(nc(n1)Sc2ccc(cc2[N+](=O)[O-])C(F)(F)F)C
InChi [?]:
InChI=1/C13H10F3N3O2S/c1-7-5-8(2)18-12(17-7)22-11-4-3-9(13(14,15)16)6-10(11)19(20)21/h3-6H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,11,10,3,13,2,4,12,14,9,6,18,19,20,21,7,5,15,16,17,8/E:(1,2)(7,8)(14,15,16)(17,18)(20,21)/CRV:19.5/rA:22nCCCCNCNSCCCCCCN+OO-CFFFC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s11;d12;d9s13;s14;d15;s15;s12;s18;s18;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H10F3N3O2S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.48089 |
Area: | 470.259 |
Solvation: | -8.27558 |
Coulombic: | -38.9226 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 329.299 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.34 |
LogP (Chemaxon): | 4.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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