ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7511966

Chemical ID:

7511966

Name [?]:

3-[(4-phenylpiperazin-1-yl)methyl]phenol

SMILES [?]:

c1ccc(cc1)N2CCN(CC2)Cc3cccc(c3)O

InChi [?]:

InChI=1/C17H20N2O/c20-17-8-4-5-15(13-17)14-18-9-11-19(12-10-18)16-6-2-1-3-7-16/h1-8,13,20H,9-12,14H2

InChi Info:

AuxInfo=1/0/N:1,2,6,16,15,3,5,17,9,11,8,12,19,13,14,4,18,10,7,20/E:(2,3)(6,7)(9,10)(11,12)/rA:20nCCCCCCNCCNCCCCCCCCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s7s11;s10;s13;s14;d15;s16;d17;d14s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₀N₂O
All Atoms:	40
Heavy Atoms:	20
Chiral Atoms:	None

ZAP Information [?]

Total:	8.837
Area:	466.946
Solvation:	-2.83664
Coulombic:	-29.249

Bond Count [?]

All:	22
Single:	16
Double:	6
Rotors:	3
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	3.18
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