Chemical ID: 4188631

C=CCSc1nc2ccccc2c(=O)n1c3ccccc3
Chemical ID:
4188631
Name [?]:
2-allylsulfanyl-3-phenyl-quinazolin-4-one
SMILES [?]:
C=CCSc1nc2ccccc2c(=O)n1c3ccccc3
InChi [?]:
InChI=1/C17H14N2OS/c1-2-12-21-17-18-15-11-7-6-10-14(15)16(20)19(17)13-8-4-3-5-9-13/h2-11H,1,12H2
InChi Info:
AuxInfo=1/0/N:1,2,19,18,20,10,9,17,21,11,8,3,16,12,7,13,5,6,15,14,4/E:(4,5)(8,9)/rA:21nCCCSCNCCCCCCCONCCCCCC/rB:d1;s2;s3;s4;d5;s6;s7;d8;s9;d10;d7s11;s12;d13;s5s13;s15;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H14N2OS
All Atoms:21
Heavy Atoms:21
Chiral Atoms:0
ZAP Information [?]
Total:10.3366
Area:481.79
Solvation:-1.70816
Coulombic:-27.4554
Bond Count [?]
All:23
Single:14
Double:9
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:294.372
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:3.51
LogP (Chemaxon):4.5

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Descriptor Annotations

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