ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6047846

Chemical ID:

6047846

Name [?]:

4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylic acid

SMILES [?]:

CC1(CCNc2c1cc(cc2)C(=O)O)C

InChi [?]:

InChI=1/C12H15NO2/c1-12(2)5-6-13-10-4-3-8(11(14)15)7-9(10)12/h3-4,7,13H,5-6H2,1-2H3,(H,14,15)

InChi Info:

AuxInfo=1/1/N:1,15,10,11,3,4,8,9,7,6,12,2,5,13,14/E:(1,2)(14,15)/rA:15nCCCCNCCCCCCCOOC/rB:s1;s2;s3;s4;s5;s2s6;d7;s8;d9;d6s10;s9;d12;s12;s2;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₅NO₂
All Atoms:	15
Heavy Atoms:	15
Chiral Atoms:	0

ZAP Information [?]

Total:	7.52833
Area:	367.213
Solvation:	-1.652
Coulombic:	-39.9772

Bond Count [?]

All:	16
Single:	12
Double:	4
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	205.253
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	2.4
LogP (Chemaxon):	2.15

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value