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Chemical ID: 5876136
Chemical ID:
5876136
Name [?]:
N-[1-[7-chloro-4-oxo-3-(p-tolyl)quinazolin-2-yl]ethyl]-N-ethyl-2-fluoro-benzamide
SMILES [?]:
CCN(C(C)c1nc2cc(ccc2c(=O)n1c3ccc(cc3)C)Cl)C(=O)c4ccccc4F
InChi [?]:
InChI=1/C26H23ClFN3O2/c1-4-30(25(32)20-7-5-6-8-22(20)28)17(3)24-29-23-15-18(27)11-14-21(23)26(33)31(24)19-12-9-16(2)10-13-19/h5-15,17H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,23,5,2,29,30,28,31,19,21,11,18,22,12,9,20,4,10,17,27,13,32,8,6,25,14,24,33,7,3,16,26,15/E:(9,10)(12,13)/rA:33cCCNCCCNCCCCCCCONCCCCCCCClCOCCCCCCF/rB:s1;s2;s3;s4;s4;d6;s7;s8;d9;s10;d11;d8s12;s13;d14;s6s14;s16;s17;d18;s19;d20;d17s21;s20;s10;s3;d25;s25;s27;d28;s29;d30;d27s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H23ClFN3O2 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.9086 |
Area: | 639.999 |
Solvation: | -4.09139 |
Coulombic: | -45.4579 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 463.931 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.84 |
LogP (Chemaxon): | 5.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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