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Chemical ID: 4566242
Chemical ID:
4566242
Name [?]:
5-methoxy-3-phenyl-1H-indole-2-carboxylic acid
SMILES [?]:
COc1ccc2c(c1)c(c([nH]2)C(=O)O)c3ccccc3
InChi [?]:
InChI=1/C16H13NO3/c1-20-11-7-8-13-12(9-11)14(15(17-13)16(18)19)10-5-3-2-4-6-10/h2-9,17H,1H3,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,18,17,19,16,20,4,5,8,15,3,7,6,9,10,12,11,13,14,2/E:(3,4)(5,6)(18,19)/rA:20nCOCCCCCCCCNCOOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s6s10;s10;d12;s12;s9;s15;d16;s17;d18;d15s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13NO3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.9046 |
Area: | 444.745 |
Solvation: | -3.21404 |
Coulombic: | -48.1485 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 267.279 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.58 |
LogP (Chemaxon): | 3.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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