ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7511760

Chemical ID:

7511760

Name [?]:

1-[(3-chloro-4-methoxy-phenyl)methyl]-4-phenyl-piperazine

SMILES [?]:

COc1ccc(cc1Cl)CN2CCN(CC2)c3ccccc3

InChi [?]:

InChI=1/C18H21ClN2O/c1-22-18-8-7-15(13-17(18)19)14-20-9-11-21(12-10-20)16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3

InChi Info:

AuxInfo=1/0/N:1,20,19,21,18,22,5,4,12,16,13,15,7,10,6,17,8,3,9,11,14,2/E:(3,4)(5,6)(9,10)(11,12)/rA:22nCOCCCCCCClCNCCNCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;s10;s11;s12;s13;s14;s11s15;s14;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₁ClN₂O
All Atoms:	43
Heavy Atoms:	22
Chiral Atoms:	None

ZAP Information [?]

Total:	9.52649
Area:	519.346
Solvation:	-3.45717
Coulombic:	-20.7412

Bond Count [?]

All:	24
Single:	18
Double:	6
Rotors:	4
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	4.12
LogP (Chemaxon):	None

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

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Chemical Mix	Source	External ID	Descriptor	Value