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Chemical ID: 6935034
Chemical ID:
6935034
Name [?]:
(2-chloro-3,5-dinitro-phenyl)-(2-ethyl-1-piperidyl)-methanone
SMILES [?]:
CCC1CCCCN1C(=O)c2cc(cc(c2Cl)[N+](=O)[O-])[N+](=O)[O-]
InChi [?]:
InChI=1/C14H16ClN3O5/c1-2-9-5-3-4-6-16(9)14(19)11-7-10(17(20)21)8-12(13(11)15)18(22)23/h7-9H,2-6H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,5,6,4,7,12,14,3,13,11,15,16,9,17,8,21,18,10,22,23,19,20/E:(20,21)(22,23)/CRV:17.5,18.5/rA:23cCCCCCCCNCOCCCCCCClN+OO-N+OO-/rB:s1;s2;s3;s4;s5;s6;s3s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s16;s15;d18;s18;s13;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H16ClN3O5 |
All Atoms: | 39 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -2.19312 |
Area: | 502.818 |
Solvation: | -14.7636 |
Coulombic: | -31.1467 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 341.747 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 3.41 |
LogP (Chemaxon): | 3.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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