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Chemical ID: 5926233
Chemical ID:
5926233
Name [?]:
2-[3-(3-chlorophenyl)-4-oxo-quinazolin-2-yl]sulfanyl-N-isopentyl-acetamide
SMILES [?]:
CC(C)CCNC(=O)CSc1nc2ccccc2c(=O)n1c3cccc(c3)Cl
InChi [?]:
InChI=1/C21H22ClN3O2S/c1-14(2)10-11-23-19(26)13-28-21-24-18-9-4-3-8-17(18)20(27)25(21)16-7-5-6-15(22)12-16/h3-9,12,14H,10-11,13H2,1-2H3,(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,3,16,15,24,25,23,17,14,4,5,27,9,2,26,22,18,13,7,19,11,28,6,12,21,8,20,10/E:(1,2)/rA:28nCCCCCNCOCSCNCCCCCCCONCCCCCCCl/rB:s1;s2;s2;s4;s5;s6;d7;s7;s9;s10;d11;s12;s13;d14;s15;d16;d13s17;s18;d19;s11s19;s21;s22;d23;s24;d25;d22s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22ClN3O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.2045 |
Area: | 649.688 |
Solvation: | -3.03772 |
Coulombic: | -46.1245 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 415.937 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.54 |
LogP (Chemaxon): | 4.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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