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Chemical ID: 4808796

Cc1cc2c(c(c1Cl)C)c(cc(=O)o2)CN3CCN(CC3)c4cccc(c4)Cl

Chemical ID:

4808796

Name [?]:

6-chloro-4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5,7-dimethyl-chromen-2-one

SMILES [?]:

Cc1cc2c(c(c1Cl)C)c(cc(=O)o2)CN3CCN(CC3)c4cccc(c4)Cl

InChi [?]:

InChI=1/C22H22Cl2N2O2/c1-14-10-19-21(15(2)22(14)24)16(11-20(27)28-19)13-25-6-8-26(9-7-25)18-5-3-4-17(23)12-18/h3-5,10-12H,6-9,13H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,9,24,25,23,17,21,18,20,3,11,27,15,2,6,10,26,22,4,12,5,7,28,8,16,19,13,14/E:(6,7)(8,9)/rA:28nCCCCCCCClCCCCOOCNCCNCCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s5;d10;s11;d12;s4s12;s10;s15;s16;s17;s18;s19;s16s20;s19;s22;d23;s24;d25;d22s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₂Cl₂N₂O₂
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	12.2873
Area:	611.454
Solvation:	-2.99909
Coulombic:	-31.7014

Bond Count [?]

All:	31
Single:	23
Double:	8
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	417.328
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	4.95
LogP (Chemaxon):	5.93

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value