Chemical ID: 7122975

Cc1cccc2c1nc(cc2C(=O)[O-])c3ccc(cc3)OCC(C)C
Chemical ID:
7122975
Name [?]:
2-(4-isobutoxyphenyl)-8-methyl-quinoline-4-carboxylate
SMILES [?]:
Cc1cccc2c1nc(cc2C(=O)[O-])c3ccc(cc3)OCC(C)C
InChi [?]:
InChI=1/C21H21NO3/c1-13(2)12-25-16-9-7-15(8-10-16)19-11-18(21(23)24)17-6-4-5-14(3)20(17)22-19/h4-11,13H,12H2,1-3H3,(H,23,24)/p-1
InChi Info:
AuxInfo=1/1/N:24,25,1,4,3,5,16,20,17,19,10,22,23,2,15,18,6,11,9,7,12,8,13,14,21/E:(1,2)(7,8)(9,10)(23,24)/rA:25nCCCCCCCNCCCCOO-CCCCCCOCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s9;s6d10;s11;d12;s12;s9;s15;d16;s17;d18;d15s19;s18;s21;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H20NO3-
All Atoms:45
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:-28.0553
Area:553.858
Solvation:-41.9018
Coulombic:-17.7477
Bond Count [?]
All:27
Single:18
Double:9
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:334.388
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:4.51
LogP (Chemaxon):5.16

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Descriptor Annotations

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