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Chemical ID: 5156362
Chemical ID:
5156362
Name [?]:
7-chloro-3-(4-chlorophenyl)-2-thioxo-1H-quinazolin-4-one
SMILES [?]:
c1cc(ccc1n2c(=O)c3ccc(cc3[nH]c2=S)Cl)Cl
InChi [?]:
InChI=1/C14H8Cl2N2OS/c15-8-1-4-10(5-2-8)18-13(19)11-6-3-9(16)7-12(11)17-14(18)20/h1-7H,(H,17,20)
InChi Info:
AuxInfo=1/1/N:2,4,12,1,5,11,14,3,13,6,10,15,8,17,20,19,16,7,9,18/E:(1,2)(4,5)/rA:20nCCCCCCNCOCCCCCCNCSClCl/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;s10;d11;s12;d13;d10s14;s15;s7s16;d17;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H8Cl2N2OS |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5004 |
Area: | 484.745 |
Solvation: | -1.61823 |
Coulombic: | -31.0878 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 323.198 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.33 |
LogP (Chemaxon): | 4.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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