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Chemical ID: 4864074
Chemical ID:
4864074
Name [?]:
(4-methoxyphenyl)-[4-(3-pyridylcarbonyl)piperazin-1-yl]-methanone
SMILES [?]:
COc1ccc(cc1)C(=O)N2CCN(CC2)C(=O)c3cccnc3
InChi [?]:
InChI=1/C18H19N3O3/c1-24-16-6-4-14(5-7-16)17(22)20-9-11-21(12-10-20)18(23)15-3-2-8-19-13-15/h2-8,13H,9-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,21,20,5,7,4,8,22,12,16,13,15,24,6,19,3,9,17,23,11,14,10,18,2/E:(4,5)(6,7)(9,10)(11,12)/rA:24nCOCCCCCCCONCCNCCCOCCCCNC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;s13;s14;s11s15;s14;d17;s17;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19N3O3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.31157 |
Area: | 522.188 |
Solvation: | -4.74315 |
Coulombic: | -45.7048 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 325.362 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.38 |
LogP (Chemaxon): | 0.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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