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Chemical ID: 6322699
Chemical ID:
6322699
Name [?]:
(2-chloro-5-nitro-phenyl)-(3-methyl-1-piperidyl)-methanone
SMILES [?]:
CC1CCCN(C1)C(=O)c2cc(ccc2Cl)[N+](=O)[O-]
InChi [?]:
InChI=1/C13H15ClN2O3/c1-9-3-2-6-15(8-9)13(17)11-7-10(16(18)19)4-5-12(11)14/h4-5,7,9H,2-3,6,8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,4,3,13,14,5,11,7,2,12,10,15,8,16,6,17,9,18,19/E:(18,19)/CRV:16.5/rA:19cCCCCCNCCOCCCCCCClN+OO-/rB:s1;s2;s3;s4;s5;s2s6;s6;d8;s8;s10;d11;s12;d13;d10s14;s15;s12;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H15ClN2O3 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 3.76753 |
Area: | 454.532 |
Solvation: | -7.59576 |
Coulombic: | -27.6393 |
Bond Count [?]
All: | 20 |
Single: | 15 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 282.723 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.12 |
LogP (Chemaxon): | 2.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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