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Chemical ID: 4245629
Chemical ID:
4245629
Name [?]:
(5-chloro-2-methoxy-phenyl)-[4-(2-pyridyl)piperazin-1-yl]-methanone
SMILES [?]:
COc1ccc(cc1C(=O)N2CCN(CC2)c3ccccn3)Cl
InChi [?]:
InChI=1/C17H18ClN3O2/c1-23-15-6-5-13(18)12-14(15)17(22)21-10-8-20(9-11-21)16-4-2-3-7-19-16/h2-7,12H,8-11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,19,20,18,5,4,21,13,15,12,16,7,6,8,3,17,9,23,22,14,11,10,2/E:(8,9)(10,11)/rA:23nCOCCCCCCCONCCNCCCCCCCNCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s11;s12;s13;s14;s11s15;s14;s17;d18;s19;d20;d17s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H18ClN3O2 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.45197 |
Area: | 521.168 |
Solvation: | -4.57722 |
Coulombic: | -35.7202 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 331.797 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.39 |
LogP (Chemaxon): | 2.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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