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Chemical ID: 7273341
Chemical ID:
7273341
Name [?]:
3-(4-chlorophenyl)-2-isopropylsulfanyl-quinazolin-4-one
SMILES [?]:
CC(C)Sc1nc2ccccc2c(=O)n1c3ccc(cc3)Cl
InChi [?]:
InChI=1/C17H15ClN2OS/c1-11(2)22-17-19-15-6-4-3-5-14(15)16(21)20(17)13-9-7-12(18)8-10-13/h3-11H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,10,9,11,8,18,20,17,21,2,19,16,12,7,13,5,22,6,15,14,4/E:(1,2)(7,8)(9,10)/rA:22nCCCSCNCCCCCCCONCCCCCCCl/rB:s1;s2;s2;s4;d5;s6;s7;d8;s9;d10;d7s11;s12;d13;s5s13;s15;s16;d17;s18;d19;d16s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15ClN2OS |
All Atoms: | 37 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1352 |
Area: | 506.944 |
Solvation: | -1.5384 |
Coulombic: | -26.3325 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 330.833 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.43 |
LogP (Chemaxon): | 4.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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