ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7096236

Chemical ID:

7096236

Name [?]:

methyl 3-amino-4-morpholino-benzoate

SMILES [?]:

COC(=O)c1ccc(c(c1)N)N2CCOCC2

InChi [?]:

InChI=1/C12H16N2O3/c1-16-12(15)9-2-3-11(10(13)8-9)14-4-6-17-7-5-14/h2-3,8H,4-7,13H2,1H3

InChi Info:

AuxInfo=1/0/N:1,6,7,13,17,14,16,10,5,9,8,3,11,12,4,2,15/E:(4,5)(6,7)/rA:17nCOCOCCCCCCNNCCOCC/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s9;s8;s12;s13;s14;s15;s12s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₆N₂O₃
All Atoms:	33
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	6.99445
Area:	417.796
Solvation:	-3.45046
Coulombic:	-50.5266

Bond Count [?]

All:	18
Single:	14
Double:	4
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	236.267
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	0.95
LogP (Chemaxon):	0.73

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