ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5133183

Chemical ID:

5133183

Name [?]:

6-methoxy-4,7-dimethyl-1H-indole-2-carboxylic acid

SMILES [?]:

Cc1cc(c(c2c1cc([nH]2)C(=O)O)C)OC

InChi [?]:

InChI=1/C12H13NO3/c1-6-4-10(16-3)7(2)11-8(6)5-9(13-11)12(14)15/h4-5,13H,1-3H3,(H,14,15)

InChi Info:

AuxInfo=1/1/N:1,14,16,3,8,2,5,7,9,4,6,11,10,12,13,15/E:(14,15)/rA:16nCCCCCCCCCNCOOCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s6s9;s9;d11;s11;s5;s4;s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₃NO₃
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	6.93548
Area:	391.353
Solvation:	-2.84833
Coulombic:	-46.5012

Bond Count [?]

All:	17
Single:	12
Double:	5
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	219.237
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	2.38
LogP (Chemaxon):	2.41

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