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Chemical ID: 4718004
Chemical ID:
4718004
Name [?]:
2-[(2-chlorophenyl)methylsulfanyl]-4-(3-methylphenoxy)-5,6,7,8-tetrahydroquinazoline
SMILES [?]:
Cc1cccc(c1)Oc2c3c(nc(n2)SCc4ccccc4Cl)CCCC3
InChi [?]:
InChI=1/C22H21ClN2OS/c1-15-7-6-9-17(13-15)26-21-18-10-3-5-12-20(18)24-22(25-21)27-14-16-8-2-4-11-19(16)23/h2,4,6-9,11,13H,3,5,10,12,14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,19,26,20,25,4,3,18,5,27,21,24,7,16,2,17,6,10,22,11,9,13,23,12,14,8,15/rA:27nCCCCCCCOCCCNCNSCCCCCCCClCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s11;d12;d9s13;s13;s15;s16;s17;d18;s19;d20;d17s21;s22;s11;s24;s25;s10s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21ClN2OS |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.5476 |
Area: | 569.219 |
Solvation: | -1.6829 |
Coulombic: | -24.5007 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 396.934 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 6.19 |
LogP (Chemaxon): | 7.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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