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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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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value