ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5133270

Chemical ID:

5133270

Name [?]:

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

SMILES [?]:

CCCOc1ccc2cc([nH]c2c1)C(=O)O

InChi [?]:

InChI=1/C12H13NO3/c1-2-5-16-9-4-3-8-6-11(12(14)15)13-10(8)7-9/h3-4,6-7,13H,2,5H2,1H3,(H,14,15)

InChi Info:

AuxInfo=1/1/N:1,2,7,6,3,9,13,8,5,12,10,14,11,15,16,4/E:(14,15)/rA:16nCCCOCCCCCCNCCCOO/rB:s1;s2;s3;s4;s5;d6;s7;s8;d9;s10;d8s11;d5s12;s10;d14;s14;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	7.36523
Area:	407.193
Solvation:	-2.81459
Coulombic:	-47.2712

Bond Count [?]

All:	17
Single:	12
Double:	5
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	219.237
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	2.5
LogP (Chemaxon):	2.29

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