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Chemical ID: 5901373
Chemical ID:
5901373
Name [?]:
2,4-dichloro-N-[1-(7-chloro-3-methyl-4-oxo-quinazolin-2-yl)ethyl]benzamide
SMILES [?]:
CC(c1nc2cc(ccc2c(=O)n1C)Cl)NC(=O)c3ccc(cc3Cl)Cl
InChi [?]:
InChI=1/C18H14Cl3N3O2/c1-9(22-17(25)12-5-3-10(19)7-14(12)21)16-23-15-8-11(20)4-6-13(15)18(26)24(16)2/h3-9H,1-2H3,(H,22,25)
InChi Info:
AuxInfo=1/1/N:1,14,21,8,20,9,23,6,2,22,7,19,10,24,5,3,17,11,26,15,25,16,4,13,18,12/rA:26cCCCNCCCCCCCONCClNCOCCCCCCClCl/rB:s1;s2;d3;s4;s5;d6;s7;d8;d5s9;s10;d11;s3s11;s13;s7;s2;s16;d17;s17;s19;d20;s21;d22;d19s23;s24;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14Cl3N3O2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.2092 |
Area: | 600.899 |
Solvation: | -2.81329 |
Coulombic: | -45.5761 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 410.681 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.36 |
LogP (Chemaxon): | 3.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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