Chemical ID: 7122977

CSc1ccc(cc1)C2Nc3ccccc3C(=O)N2[O-]
Chemical ID:
7122977
Name [?]:
2-(4-methylsulfanylphenyl)-3-oxido-1,2-dihydroquinazolin-4-one
SMILES [?]:
CSc1ccc(cc1)C2Nc3ccccc3C(=O)N2[O-]
InChi [?]:
InChI=1/C15H13N2O2S/c1-20-11-8-6-10(7-9-11)14-16-13-5-3-2-4-12(13)15(18)17(14)19/h2-9,14,16H,1H3/q-1
InChi Info:
AuxInfo=1/0/N:1,14,13,15,12,5,7,4,8,6,3,16,11,9,17,10,19,18,20,2/E:(6,7)(8,9)/CRV:19-1/rA:20cCSCCCCCCCNCCCCCCCONO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;d12;s13;d14;d11s15;s16;d17;s9s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H13N2O2S-
All Atoms:33
Heavy Atoms:20
Chiral Atoms:1
ZAP Information [?]
Total:-34.4029
Area:462.46
Solvation:-45.9644
Coulombic:-4.14864
Bond Count [?]
All:22
Single:15
Double:7
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:285.342
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:3.44
LogP (Chemaxon):3.55

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue