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Chemical ID: 4285013
Chemical ID:
4285013
Name [?]:
(2,6-dimethyl-1-piperidyl)-(4-methyl-3-nitro-phenyl)-methanone
SMILES [?]:
Cc1ccc(cc1[N+](=O)[O-])C(=O)N2C(CCCC2C)C
InChi [?]:
InChI=1/C15H20N2O3/c1-10-7-8-13(9-14(10)17(19)20)15(18)16-11(2)5-4-6-12(16)3/h7-9,11-12H,4-6H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,19,20,16,17,15,3,4,6,2,18,14,5,7,11,13,8,12,9,10/E:(2,3)(5,6)(11,12)(19,20)/CRV:17.5/rA:20cCCCCCCCN+OO-CONCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;d11;s11;s13;s14;s15;s16;s13s17;s18;s14;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H20N2O3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 4.27397 |
Area: | 453.389 |
Solvation: | -7.06076 |
Coulombic: | -29.4208 |
Bond Count [?]
All: | 21 |
Single: | 16 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 276.331 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.35 |
LogP (Chemaxon): | 3.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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