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Chemical ID: 5467208
Chemical ID:
5467208
Name [?]:
ethyl 1-(2-cyano-4-nitro-phenyl)piperidine-3-carboxylate
SMILES [?]:
CCOC(=O)C1CCCN(C1)c2ccc(cc2C#N)[N+](=O)[O-]
InChi [?]:
InChI=1/C15H17N3O4/c1-2-22-15(19)11-4-3-7-17(10-11)14-6-5-13(18(20)21)8-12(14)9-16/h5-6,8,11H,2-4,7,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,8,7,14,13,9,16,18,11,6,17,15,12,4,19,10,20,5,21,22,3/E:(20,21)/CRV:18.5/rA:22cCCOCOCCCCNCCCCCCCCNN+OO-/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s6s10;s10;s12;d13;s14;d15;d12s16;s17;t18;s15;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H17N3O4 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 4.15852 |
Area: | 517.977 |
Solvation: | -8.79091 |
Coulombic: | -37.7803 |
Bond Count [?]
All: | 23 |
Single: | 17 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 303.313 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 2.38 |
LogP (Chemaxon): | 2.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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