Chemical ID: 6477851

Cc1cc2c(n1c3cccc(c3)C(=O)O)CC(CC2=O)(C)C
Chemical ID:
6477851
Name [?]:
3-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzoic acid
SMILES [?]:
Cc1cc2c(n1c3cccc(c3)C(=O)O)CC(CC2=O)(C)C
InChi [?]:
InChI=1/C18H19NO3/c1-11-7-14-15(9-18(2,3)10-16(14)20)19(11)13-6-4-5-12(8-13)17(21)22/h4-8H,9-10H2,1-3H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,21,22,9,10,8,3,12,16,18,2,11,7,4,5,19,13,17,6,20,14,15/E:(2,3)(21,22)/rA:22nCCCCCNCCCCCCCOOCCCCOCC/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s9;d10;d7s11;s11;d13;s13;s5;s16;s17;s4s18;d19;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H19NO3
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:9.35134
Area:486.493
Solvation:-2.81098
Coulombic:-40.8502
Bond Count [?]
All:24
Single:17
Double:7
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:297.348
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:3.46
LogP (Chemaxon):2.52

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue