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Chemical ID: 5926255
Chemical ID:
5926255
Name [?]:
4-[3-(3-chlorophenyl)-4-oxo-quinazolin-2-yl]sulfanyl-N-propyl-butanamide
SMILES [?]:
CCCNC(=O)CCCSc1nc2ccccc2c(=O)n1c3cccc(c3)Cl
InChi [?]:
InChI=1/C21H22ClN3O2S/c1-2-12-23-19(26)11-6-13-28-21-24-18-10-4-3-9-17(18)20(27)25(21)16-8-5-7-15(22)14-16/h3-5,7-10,14H,2,6,11-13H2,1H3,(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,2,16,15,24,8,25,23,17,14,7,3,9,27,26,22,18,13,5,19,11,28,4,12,21,6,20,10/rA:28nCCCNCOCCCSCNCCCCCCCONCCCCCCCl/rB:s1;s2;s3;s4;d5;s5;s7;s8;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: | 13.4171 |
Area: | 658.908 |
Solvation: | -3.05559 |
Coulombic: | -45.7543 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 415.937 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.18 |
LogP (Chemaxon): | 4.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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