ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6516051

Chemical ID:

6516051

Name [?]:

tert-butyl 2-amino-3-(4-hydroxyphenyl)-propanoate

SMILES [?]:

CC(C)(C)OC(=O)C(Cc1ccc(cc1)O)N

InChi [?]:

InChI=1/C13H19NO3/c1-13(2,3)17-12(16)11(14)8-9-4-6-10(15)7-5-9/h4-7,11,15H,8,14H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,3,4,11,15,12,14,9,10,13,8,6,2,17,16,7,5/E:(1,2,3)(4,5)(6,7)/rA:17cCCCCOCOCCCCCCCCON/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s13;s8;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₉NO₃
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	1

ZAP Information [?]

Total:	8.09663
Area:	435.88
Solvation:	-2.80035
Coulombic:	-48.3168

Bond Count [?]

All:	17
Single:	13
Double:	4
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	237.295
H-Bond Donors:	3
H-Bond Acceptors:	4
XLogP:	2.0
LogP (Chemaxon):	1.73

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