Chemical ID: 5147911

CCc1ccc2c(c1)c(cc(n2)c3ccc(cc3)C(C)C)C(=O)O
Chemical ID:
5147911
Name [?]:
6-ethyl-2-(4-isopropylphenyl)-quinoline-4-carboxylic acid
SMILES [?]:
CCc1ccc2c(c1)c(cc(n2)c3ccc(cc3)C(C)C)C(=O)O
InChi [?]:
InChI=1/C21H21NO2/c1-4-14-5-10-19-17(11-14)18(21(23)24)12-20(22-19)16-8-6-15(7-9-16)13(2)3/h5-13H,4H2,1-3H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,20,21,2,4,15,17,14,18,5,8,10,19,3,16,13,7,9,6,11,22,12,23,24/E:(2,3)(6,7)(8,9)(23,24)/rA:24nCCCCCCCCCCCNCCCCCCCCCCOO/rB:s1;s2;s3;d4;s5;s6;d3s7;d7;s9;d10;d6s11;s11;s13;d14;s15;d16;d13s17;s16;s19;s19;s9;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H21NO2
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:11.5595
Area:539.251
Solvation:-1.92178
Coulombic:-36.0456
Bond Count [?]
All:26
Single:17
Double:9
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:319.397
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:6.07
LogP (Chemaxon):5.79

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