ChemDB: Chemical Search
Download
Chemical ID: 6194527
Chemical ID:
6194527
Name [?]:
4-(2-methyl-3-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid
SMILES [?]:
Cc1c(c2c(n1c3ccc(cc3)C(=O)O)CCCC2)c4ccccc4
InChi [?]:
InChI=1/C22H21NO2/c1-15-21(16-7-3-2-4-8-16)19-9-5-6-10-20(19)23(15)18-13-11-17(12-14-18)22(24)25/h2-4,7-8,11-14H,5-6,9-10H2,1H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,23,22,24,18,17,21,25,19,16,9,11,8,12,2,20,10,7,4,5,3,13,6,14,15/E:(3,4)(7,8)(11,12)(13,14)(24,25)/rA:25nCCCCCNCCCCCCCOOCCCCCCCCCC/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s9;d10;d7s11;s10;d13;s13;s5;s16;s17;s4s18;s3;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21NO2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3777 |
Area: | 537.908 |
Solvation: | -2.07003 |
Coulombic: | -35.2682 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 331.408 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.15 |
LogP (Chemaxon): | 4.77 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|