Chemical ID: 6578076

c1ccc2c(c1)c(=O)n(c(n2)SC3CCOC3=O)c4ccc(cc4)F
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

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Descriptor Annotations

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