ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4947838

Chemical ID:

4947838

Name [?]:

2-(5,6-dihydroquinazolin-2-yl-methyl-amino)acetic acid

SMILES [?]:

CN(CC(=O)O)c1ncc2c(n1)C=CCC2

InChi [?]:

InChI=1/C11H13N3O2/c1-14(7-10(15)16)11-12-6-8-4-2-3-5-9(8)13-11/h3,5-6H,2,4,7H2,1H3,(H,15,16)

InChi Info:

AuxInfo=1/1/N:1,15,14,16,13,9,3,10,11,4,7,8,12,2,5,6/E:(15,16)/rA:16nCNCCOOCNCCCNCCCC/rB:s1;s2;s3;d4;s4;s2;s7;d8;s9;d10;d7s11;s11;d13;s14;s10s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₃N₃O₂
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	1

ZAP Information [?]

Total:	6.91228
Area:	391.506
Solvation:	-2.87537
Coulombic:	-45.149

Bond Count [?]

All:	17
Single:	12
Double:	5
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	219.24
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	0.85
LogP (Chemaxon):	0.84

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value