ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4152875

Chemical ID:

4152875

Name [?]:

1-(pyrrolidin-1-ylmethyl)naphthalen-2-ol

SMILES [?]:

c1ccc2c(c1)ccc(c2CN3CCCC3)O

InChi [?]:

InChI=1/C15H17NO/c17-15-8-7-12-5-1-2-6-13(12)14(15)11-16-9-3-4-10-16/h1-2,5-8,17H,3-4,9-11H2

InChi Info:

AuxInfo=1/0/N:1,2,14,15,6,3,7,8,13,16,11,5,4,10,9,12,17/E:(3,4)(9,10)/rA:17nCCCCCCCCCCCNCCCCO/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s10;s11;s12;s13;s14;s12s15;s9;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₇NO
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	7.90136
Area:	393.022
Solvation:	-1.92418
Coulombic:	-22.9756

Bond Count [?]

All:	19
Single:	14
Double:	5
Rotors:	2
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	227.302
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.14
LogP (Chemaxon):	2.87

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