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Chemical ID: 4088129
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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