ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5133271

Chemical ID:

5133271

Name [?]:

6-butoxy-1H-indole-2-carboxylic acid

SMILES [?]:

CCCCOc1ccc2cc([nH]c2c1)C(=O)O

InChi [?]:

InChI=1/C13H15NO3/c1-2-3-6-17-10-5-4-9-7-12(13(15)16)14-11(9)8-10/h4-5,7-8,14H,2-3,6H2,1H3,(H,15,16)

InChi Info:

AuxInfo=1/1/N:1,2,3,8,7,4,10,14,9,6,13,11,15,12,16,17,5/E:(15,16)/rA:17nCCCCOCCCCCCNCCCOO/rB:s1;s2;s3;s4;s5;s6;d7;s8;s9;d10;s11;d9s12;d6s13;s11;d15;s15;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₅NO₃
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	8.09533
Area:	436.173
Solvation:	-2.809
Coulombic:	-47.5929

Bond Count [?]

All:	18
Single:	13
Double:	5
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	233.263
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.07
LogP (Chemaxon):	2.68

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