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Chemical ID: 6578076
Chemical ID:
6578076
Name [?]:
3-(4-fluorophenyl)-2-(2-oxotetrahydrofuran-3-yl)sulfanyl-quinazolin-4-one
SMILES [?]:
c1ccc2c(c1)c(=O)n(c(n2)SC3CCOC3=O)c4ccc(cc4)F
InChi [?]:
InChI=1/C18H13FN2O3S/c19-11-5-7-12(8-6-11)21-16(22)13-3-1-2-4-14(13)20-18(21)25-15-9-10-24-17(15)23/h1-8,15H,9-10H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,21,23,20,24,14,15,22,19,5,4,13,7,17,10,25,11,9,8,18,16,12/E:(5,6)(7,8)/rA:25cCCCCCCCONCNSCCCOCOCCCCCCF/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s4d10;s10;s12;s13;s14;s15;s13s16;d17;s9;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H13FN2O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.89431 |
Area: | 503.656 |
Solvation: | -4.69711 |
Coulombic: | -44.7049 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 356.372 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.77 |
LogP (Chemaxon): | 3.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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