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Chemical ID: 6322333
Chemical ID:
6322333
Name [?]:
(3-methyl-1-piperidyl)-(4-nitrophenyl)-methanone
SMILES [?]:
CC1CCCN(C1)C(=O)c2ccc(cc2)[N+](=O)[O-]
InChi [?]:
InChI=1/C13H16N2O3/c1-10-3-2-8-14(9-10)13(16)11-4-6-12(7-5-11)15(17)18/h4-7,10H,2-3,8-9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,4,3,11,15,12,14,5,7,2,10,13,8,6,16,9,17,18/E:(4,5)(6,7)(17,18)/CRV:15.5/rA:18cCCCCCNCCOCCCCCCN+OO-/rB:s1;s2;s3;s4;s5;s2s6;s6;d8;s8;s10;d11;s12;d13;d10s14;s13;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16N2O3 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 3.48946 |
Area: | 430.158 |
Solvation: | -7.26448 |
Coulombic: | -29.2816 |
Bond Count [?]
All: | 19 |
Single: | 14 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 248.278 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.5 |
LogP (Chemaxon): | 2.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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