ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6666206

Chemical ID:

6666206

Name [?]:

1-phenyl-1-(p-tolyl)-3-pyrrolidin-1-yl-propan-1-ol

SMILES [?]:

Cc1ccc(cc1)C(CCN2CCCC2)(c3ccccc3)O

InChi [?]:

InChI=1/C20H25NO/c1-17-9-11-19(12-10-17)20(22,18-7-3-2-4-8-18)13-16-21-14-5-6-15-21/h2-4,7-12,22H,5-6,13-16H2,1H3

InChi Info:

AuxInfo=1/0/N:1,19,18,20,13,14,17,21,3,7,4,6,9,12,15,10,2,16,5,8,11,22/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/rA:22cCCCCCCCCCCNCCCCCCCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;s11;s12;s13;s11s14;s8;s16;d17;s18;d19;d16s20;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₅NO
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	1

ZAP Information [?]

Total:	10.3149
Area:	500.105
Solvation:	-2.18769
Coulombic:	-25.9365

Bond Count [?]

All:	24
Single:	18
Double:	6
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	295.419
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	4.03
LogP (Chemaxon):	3.94

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