Chemical ID: 4776535

c1ccc2c(c1)c(=O)n(c(=S)[nH]2)c3ccc4c(c3)OCCO4
Chemical ID:
4776535
Name [?]:
3-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-2-thioxo-1H-quinazolin-4-one
SMILES [?]:
c1ccc2c(c1)c(=O)n(c(=S)[nH]2)c3ccc4c(c3)OCCO4
InChi [?]:
InChI=1/C16H12N2O3S/c19-15-11-3-1-2-4-12(11)17-16(22)18(15)10-5-6-13-14(9-10)21-8-7-20-13/h1-6,9H,7-8H2,(H,17,22)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,14,15,21,20,18,13,5,4,16,17,7,10,12,9,8,22,19,11/rA:22nCCCCCCCONCSNCCCCCCOCCO/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;d10;s4s10;s9;s13;d14;s15;d16;d13s17;s17;s19;s20;s16s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H12N2O3S
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:8.51831
Area:468.524
Solvation:-3.1948
Coulombic:-46.0627
Bond Count [?]
All:25
Single:17
Double:8
Rotors:1
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:312.344
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:2.7
LogP (Chemaxon):2.85

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