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Chemical ID: 5875163
Chemical ID:
5875163
Name [?]:
3,4-dichloro-N-isobutyl-N-[1-[3-(m-tolyl)-4-oxo-quinazolin-2-yl]ethyl]benzamide
SMILES [?]:
Cc1cccc(c1)n2c(=O)c3ccccc3nc2C(C)N(CC(C)C)C(=O)c4ccc(c(c4)Cl)Cl
InChi [?]:
InChI=1/C28H27Cl2N3O2/c1-17(2)16-32(27(34)20-12-13-23(29)24(30)15-20)19(4)26-31-25-11-6-5-10-22(25)28(35)33(26)21-9-7-8-18(3)14-21/h5-15,17,19H,16H2,1-4H3
InChi Info:
AuxInfo=1/0/N:24,25,1,20,13,14,4,3,5,12,15,29,30,7,33,22,23,2,19,28,6,11,31,32,16,18,26,9,35,34,17,21,8,27,10/E:(1,2)/rA:35cCCCCCCCNCOCCCCCCNCCCNCCCCCOCCCCCCClCl/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;d12;s13;d14;d11s15;s16;s8d17;s18;s19;s19;s21;s22;s23;s23;s21;d26;s26;s28;d29;s30;d31;d28s32;s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H27Cl2N3O2 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.9316 |
Area: | 711.26 |
Solvation: | -2.84994 |
Coulombic: | -43.9521 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 508.438 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.96 |
LogP (Chemaxon): | 6.74 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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