Chemical ID: 6329892

CCC(C)c1ccc(cc1)c2cc(c3cc(ccc3n2)C)C(=O)O
Chemical ID:
6329892
Name [?]:
6-methyl-2-(4-sec-butylphenyl)-quinoline-4-carboxylic acid
SMILES [?]:
CCC(C)c1ccc(cc1)c2cc(c3cc(ccc3n2)C)C(=O)O
InChi [?]:
InChI=1/C21H21NO2/c1-4-14(3)15-6-8-16(9-7-15)20-12-18(21(23)24)17-11-13(2)5-10-19(17)22-20/h5-12,14H,4H2,1-3H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,21,4,2,17,6,10,7,9,18,15,12,16,3,5,8,14,13,19,11,22,20,23,24/E:(6,7)(8,9)(23,24)/rA:24cCCCCCCCCCCCCCCCCCCCNCCOO/rB:s1;s2;s3;s3;s5;d6;s7;d8;d5s9;s8;s11;d12;s13;s14;d15;s16;d17;d14s18;d11s19;s16;s13;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H21NO2
All Atoms:24
Heavy Atoms:24
Chiral Atoms:1
ZAP Information [?]
Total:11.5525
Area:539.42
Solvation:-1.93302
Coulombic:-36.0383
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:6.18
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