ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5733946

Chemical ID:

5733946

Name [?]:

N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N,3-dimethyl-butanamide

SMILES [?]:

CC(C)CC(=O)N(C)Cc1cc2ccc(cc2[nH]c1=O)OC

InChi [?]:

InChI=1/C17H22N2O3/c1-11(2)7-16(20)19(3)10-13-8-12-5-6-14(22-4)9-15(12)18-17(13)21/h5-6,8-9,11H,7,10H2,1-4H3,(H,18,21)

InChi Info:

AuxInfo=1/1/N:1,3,8,22,13,14,4,11,16,9,2,12,10,15,17,5,19,18,7,6,20,21/E:(1,2)/rA:22nCCCCCONCCCCCCCCCCNCOOC/rB:s1;s2;s2;s4;d5;s5;s7;s7;s9;d10;s11;s12;d13;s14;d15;d12s16;s17;s10s18;d19;s15;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₂N₂O₃
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	7.48895
Area:	496.297
Solvation:	-4.91847
Coulombic:	-42.6826

Bond Count [?]

All:	23
Single:	17
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	302.368
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	1.95
LogP (Chemaxon):	2.23

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