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Chemical ID: 4718035
Chemical ID:
4718035
Name [?]:
2-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenoxy)-5,6,7,8-tetrahydroquinazoline
SMILES [?]:
COc1ccc(cc1)Oc2c3c(nc(n2)SCc4ccccc4Cl)CCCC3
InChi [?]:
InChI=1/C22H21ClN2O2S/c1-26-16-10-12-17(13-11-16)27-21-18-7-3-5-9-20(18)24-22(25-21)28-14-15-6-2-4-8-19(15)23/h2,4,6,8,10-13H,3,5,7,9,14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,20,27,21,26,19,28,22,25,4,8,5,7,17,18,3,6,11,23,12,10,14,24,13,15,2,9,16/E:(10,11)(12,13)/rA:28nCOCCCCCCOCCCNCNSCCCCCCCClCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s12;d13;d10s14;s14;s16;s17;s18;d19;s20;d21;d18s22;s23;s12;s25;s26;s11s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21ClN2O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4856 |
Area: | 576.808 |
Solvation: | -2.93456 |
Coulombic: | -30.768 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 412.933 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.67 |
LogP (Chemaxon): | 6.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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