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Chemical ID: 6477883
Chemical ID:
6477883
Name [?]:
4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzoic acid
SMILES [?]:
Cc1cc2c(n1c3ccc(cc3)C(=O)O)CC(CC2=O)(C)C
InChi [?]:
InChI=1/C18H19NO3/c1-11-8-14-15(9-18(2,3)10-16(14)20)19(11)13-6-4-12(5-7-13)17(21)22/h4-8H,9-10H2,1-3H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,21,22,9,11,8,12,3,16,18,2,10,7,4,5,19,13,17,6,20,14,15/E:(2,3)(4,5)(6,7)(21,22)/rA:22nCCCCCNCCCCCCCOOCCCCOCC/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s9;d10;d7s11;s10;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: | 9.36296 |
Area: | 486.782 |
Solvation: | -2.8066 |
Coulombic: | -40.853 |
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
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Experimental Annotations
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Descriptor Annotations
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