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Chemical ID: 4603404
Chemical ID:
4603404
Name [?]:
(4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-nitrophenyl)-methanone
SMILES [?]:
CCC1C(C(c2ccccc2N1C(=O)c3ccc(cc3)[N+](=O)[O-])Nc4ccccc4)C
InChi [?]:
InChI=1/C25H25N3O3/c1-3-22-17(2)24(26-19-9-5-4-6-10-19)21-11-7-8-12-23(21)27(22)25(29)18-13-15-20(16-14-18)28(30)31/h4-17,22,24,26H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,31,2,28,27,29,8,9,26,30,7,10,16,20,17,19,4,15,25,18,6,3,11,5,13,24,12,21,14,22,23/E:(5,6)(9,10)(13,14)(15,16)(30,31)/CRV:28.5/rA:31cCCCCCCCCCCCNCOCCCCCCN+OO-NCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s3s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s18;d21;s21;s5;s24;s25;d26;s27;d28;d25s29;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H25N3O3 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 7.66176 |
Area: | 621.501 |
Solvation: | -7.87577 |
Coulombic: | -43.5804 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 415.484 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.63 |
LogP (Chemaxon): | 5.51 |
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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