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Chemical ID: 4714684
Chemical ID:
4714684
Name [?]:
4-(2,4-difluorophenoxy)-2-(p-tolylmethylsulfanyl)-5,6,7,8-tetrahydroquinazoline
SMILES [?]:
Cc1ccc(cc1)CSc2nc3c(c(n2)Oc4ccc(cc4F)F)CCCC3
InChi [?]:
InChI=1/C22H20F2N2OS/c1-14-6-8-15(9-7-14)13-28-22-25-19-5-3-2-4-17(19)21(26-22)27-20-11-10-16(23)12-18(20)24/h6-12H,2-5,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,26,27,25,28,3,7,4,6,19,18,21,8,2,5,20,13,22,12,17,14,10,24,23,11,15,16,9/E:(6,7)(8,9)/rA:28nCCCCCCCCSCNCCCNOCCCCCCFFCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;d11;s12;d13;d10s14;s14;s16;s17;d18;s19;d20;d17s21;s22;s20;s13;s25;s26;s12s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H20F2N2OS |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6181 |
Area: | 567.752 |
Solvation: | -3.57574 |
Coulombic: | -29.6665 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 398.47 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 5.89 |
LogP (Chemaxon): | 6.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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