Chemical ID: 7100252

CC(C)Oc1ccc2cc([nH]c2c1)C(=O)O
Chemical ID:
7100252
Name [?]:
6-isopropoxy-1H-indole-2-carboxylic acid
SMILES [?]:
CC(C)Oc1ccc2cc([nH]c2c1)C(=O)O
InChi [?]:
InChI=1/C12H13NO3/c1-7(2)16-9-4-3-8-5-11(12(14)15)13-10(8)6-9/h3-7,13H,1-2H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,3,7,6,9,13,2,8,5,12,10,14,11,15,16,4/E:(1,2)(14,15)/rA:16nCCCOCCCCCCNCCCOO/rB:s1;s2;s2;s4;s5;d6;s7;s8;d9;s10;d8s11;d5s12;s10;d14;s14;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H13NO3
All Atoms:29
Heavy Atoms:16
Chiral Atoms:0
ZAP Information [?]
Total:7.32874
Area:398.565
Solvation:-2.63538
Coulombic:-47.2165
Bond Count [?]
All:17
Single:12
Double:5
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:219.237
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:2.6
LogP (Chemaxon):2.23

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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