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Chemical ID: 5901422
Chemical ID:
5901422
Name [?]:
N-[1-(7-chloro-3-methyl-4-oxo-quinazolin-2-yl)ethyl]-3-phenyl-prop-2-enamide
SMILES [?]:
CC(c1nc2cc(ccc2c(=O)n1C)Cl)NC(=O)C=Cc3ccccc3
InChi [?]:
InChI=1/C20H18ClN3O2/c1-13(22-18(25)11-8-14-6-4-3-5-7-14)19-23-17-12-15(21)9-10-16(17)20(26)24(19)2/h3-13H,1-2H3,(H,22,25)
InChi Info:
AuxInfo=1/1/N:1,14,24,23,25,22,26,20,8,9,19,6,2,21,7,10,5,17,3,11,15,16,4,13,18,12/E:(4,5)(6,7)/rA:26cCCCNCCCCCCCONCClNCOCCCCCCCC/rB:s1;s2;d3;s4;s5;d6;s7;d8;d5s9;s10;d11;s3s11;s13;s7;s2;s16;d17;s17;w19;s20;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18ClN3O2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.3224 |
Area: | 572.481 |
Solvation: | -2.98958 |
Coulombic: | -45.7594 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 367.829 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.38 |
LogP (Chemaxon): | 3.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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