Chemical ID: 5104958

CCC(C)c1ccc2c(c1)c(=O)c(c[nH]2)C(=O)O
Chemical ID:
5104958
Name [?]:
4-oxo-6-sec-butyl-1H-quinoline-3-carboxylic acid
SMILES [?]:
CCC(C)c1ccc2c(c1)c(=O)c(c[nH]2)C(=O)O
InChi [?]:
InChI=1/C14H15NO3/c1-3-8(2)9-4-5-12-10(6-9)13(16)11(7-15-12)14(17)18/h4-8H,3H2,1-2H3,(H,15,16)(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,4,2,6,7,10,14,3,5,9,13,8,11,16,15,12,17,18/E:(17,18)/rA:18cCCCCCCCCCCCOCCNCOO/rB:s1;s2;s3;s3;s5;d6;s7;d8;d5s9;s9;d11;s11;d13;s8s14;s13;d16;s16;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H15NO3
All Atoms:18
Heavy Atoms:18
Chiral Atoms:1
ZAP Information [?]
Total:7.91641
Area:429.116
Solvation:-2.81149
Coulombic:-47.1291
Bond Count [?]
All:19
Single:13
Double:6
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:245.274
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:3.3
LogP (Chemaxon):3.1

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Descriptor Annotations

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