Chemical ID: 4720454

CC(C)Oc1cc(c(cc1Cl)Cl)n2c(=O)c3cc(ccc3nc2SC)Cl
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

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Descriptor Annotations

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