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Chemical ID: 4720454
Chemical ID:
4720454
Name [?]:
6-chloro-3-(2,4-dichloro-5-isopropoxy-phenyl)-2-methylsulfanyl-quinazolin-4-one
SMILES [?]:
CC(C)Oc1cc(c(cc1Cl)Cl)n2c(=O)c3cc(ccc3nc2SC)Cl
InChi [?]:
InChI=1/C18H15Cl3N2O2S/c1-9(2)25-16-8-15(12(20)7-13(16)21)23-17(24)11-6-10(19)4-5-14(11)22-18(23)26-3/h4-9H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,25,19,20,17,9,6,2,18,16,8,10,21,7,5,14,23,26,12,11,22,13,15,4,24/E:(1,2)/rA:26nCCCOCCCCCCClClNCOCCCCCCNCSCCl/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s10;s8;s7;s13;d14;s14;s16;d17;s18;d19;d16s20;s21;s13d22;s23;s24;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15Cl3N2O2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1187 |
Area: | 598.34 |
Solvation: | -2.83984 |
Coulombic: | -31.9217 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 429.748 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.82 |
LogP (Chemaxon): | 5.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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