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Chemical ID: 5159442
Chemical ID:
5159442
Name [?]:
4-[2-(4-chlorophenoxy)acetyl]piperazine-1-carbaldehyde
SMILES [?]:
c1cc(ccc1OCC(=O)N2CCN(CC2)C=O)Cl
InChi [?]:
InChI=1/C13H15ClN2O3/c14-11-1-3-12(4-2-11)19-9-13(18)16-7-5-15(10-17)6-8-16/h1-4,10H,5-9H2
InChi Info:
AuxInfo=1/0/N:2,4,1,5,13,15,12,16,8,17,3,6,9,19,14,11,18,10,7/E:(1,2)(3,4)(5,6)(7,8)/rA:19nCCCCCCOCCONCCNCCCOCl/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s9;s11;s12;s13;s14;s11s15;s14;d17;s3;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H15ClN2O3 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.2304 |
Area: | 477.944 |
Solvation: | -5.71821 |
Coulombic: | -37.7173 |
Bond Count [?]
All: | 20 |
Single: | 15 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 282.723 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.07 |
LogP (Chemaxon): | 0.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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