ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4902649

Chemical ID:

4902649

Name [?]:

3-amino-3-(4-isobutylphenyl)-propanoic acid

SMILES [?]:

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

InChi [?]:

InChI=1/C13H19NO2/c1-9(2)7-10-3-5-11(6-4-10)12(14)8-13(15)16/h3-6,9,12H,7-8,14H2,1-2H3,(H,15,16)

InChi Info:

AuxInfo=1/1/N:1,3,6,10,7,9,4,12,2,5,8,11,13,16,14,15/E:(1,2)(3,4)(5,6)(15,16)/rA:16cCCCCCCCCCCCCCOON/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s8;s11;s12;d13;s13;s11;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₉NO₂
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	1

ZAP Information [?]

Total:	8.18994
Area:	422.398
Solvation:	-2.37
Coulombic:	-39.5434

Bond Count [?]

All:	16
Single:	12
Double:	4
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	221.296
H-Bond Donors:	3
H-Bond Acceptors:	3
XLogP:	2.76
LogP (Chemaxon):	0.26

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