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Chemical ID: 7368351
Chemical ID:
7368351
Name [?]:
4-oxo-3-phenethyl-2-thioxo-1H-quinazoline-7-carboxylic acid
SMILES [?]:
c1ccc(cc1)CCn2c(=O)c3ccc(cc3[nH]c2=S)C(=O)O
InChi [?]:
InChI=1/C17H14N2O3S/c20-15-13-7-6-12(16(21)22)10-14(13)18-17(23)19(15)9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,18,23)(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,14,13,7,8,16,4,15,12,17,10,21,19,18,9,11,22,23,20/E:(2,3)(4,5)(21,22)/rA:23nCCCCCCCCNCOCCCCCCNCSCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;s9s18;d19;s15;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14N2O3S |
All Atoms: | 37 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4643 |
Area: | 518.891 |
Solvation: | -2.50802 |
Coulombic: | -58.5315 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 326.371 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.0 |
LogP (Chemaxon): | 3.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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