Chemical ID: 4088129

c1ccc(cc1)n2c(=O)c3ccccc3nc2SCC(=O)O
Chemical ID:
4088129
Name [?]:
2-(4-oxo-3-phenyl-quinazolin-2-yl)sulfanylacetic acid
SMILES [?]:
c1ccc(cc1)n2c(=O)c3ccccc3nc2SCC(=O)O
InChi [?]:
InChI=1/C16H12N2O3S/c19-14(20)10-22-16-17-13-9-5-4-8-12(13)15(21)18(16)11-6-2-1-3-7-11/h1-9H,10H2,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,6,12,13,3,5,11,14,19,4,10,15,20,8,17,16,7,21,22,9,18/E:(2,3)(6,7)(19,20)/rA:22nCCCCCCNCOCCCCCCNCSCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;d11;s12;d13;d10s14;s15;s7d16;s17;s18;s19;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H12N2O3S
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:9.24334
Area:491.546
Solvation:-3.0453
Coulombic:-50.6297
Bond Count [?]
All:24
Single:15
Double:9
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:312.344
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:2.27
LogP (Chemaxon):3.08

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