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Chemical ID: 7122977
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
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Experimental Annotations
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Descriptor Annotations
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