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Chemical ID: 5272194

Chemical ID:

5272194

Name [?]:

2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetic acid

SMILES [?]:

C1CCC2C(C1)NC(C(=O)N2)CC(=O)O

InChi [?]:

InChI=1/C10H16N2O3/c13-9(14)5-8-10(15)12-7-4-2-1-3-6(7)11-8/h6-8,11H,1-5H2,(H,12,15)(H,13,14)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,12,5,4,8,13,9,7,11,14,15,10/E:(13,14)/rA:15cCCCCCCNCCONCCOO/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;d9;s4s9;s8;s12;d13;s13;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₀H₁₆N₂O₃
All Atoms:	15
Heavy Atoms:	15
Chiral Atoms:	3

ZAP Information [?]

Total:	6.65237
Area:	362.271
Solvation:	-2.4044
Coulombic:	-55.5047

Bond Count [?]

All:	16
Single:	14
Double:	2
Rotors:	2
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	212.246
H-Bond Donors:	3
H-Bond Acceptors:	5
XLogP:	-0.27
LogP (Chemaxon):	-2.73

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value