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Chemical ID: 7100252
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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