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Chemical ID: 6333420
Chemical ID:
6333420
Name [?]:
2-(4-chloro-2-methyl-phenoxy)-1-(4-ethylpiperazin-1-yl)-propan-1-one
SMILES [?]:
CCN1CCN(CC1)C(=O)C(C)Oc2ccc(cc2C)Cl
InChi [?]:
InChI=1/C16H23ClN2O2/c1-4-18-7-9-19(10-8-18)16(20)13(3)21-15-6-5-14(17)11-12(15)2/h5-6,11,13H,4,7-10H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,20,12,2,16,15,4,8,5,7,18,19,11,17,14,9,21,3,6,10,13/E:(7,8)(9,10)/rA:21cCCNCCNCCCOCCOCCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;s3s7;s6;d9;s9;s11;s11;s13;s14;d15;s16;d17;d14s18;s19;s17;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H23ClN2O2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.01628 |
Area: | 514.556 |
Solvation: | -3.84761 |
Coulombic: | -29.5095 |
Bond Count [?]
All: | 22 |
Single: | 18 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 310.819 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.69 |
LogP (Chemaxon): | 2.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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