ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4758906

Chemical ID:

4758906

Name [?]:

2-amino-2-cyclobutyl-2-phenyl-acetic acid

SMILES [?]:

c1ccc(cc1)C(C2CCC2)(C(=O)O)N

InChi [?]:

InChI=1/C12H15NO2/c13-12(11(14)15,10-7-4-8-10)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8,13H2,(H,14,15)

InChi Info:

AuxInfo=1/1/N:1,2,6,10,3,5,9,11,4,8,12,7,15,13,14/E:(2,3)(5,6)(7,8)(14,15)/rA:15cCCCCCCCCCCCCOON/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s8s10;s7;d12;s12;s7;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₅NO₂
All Atoms:	15
Heavy Atoms:	15
Chiral Atoms:	1

ZAP Information [?]

Total:	7.34212
Area:	368.034
Solvation:	-1.85874
Coulombic:	-42.2523

Bond Count [?]

All:	16
Single:	12
Double:	4
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	205.253
H-Bond Donors:	3
H-Bond Acceptors:	3
XLogP:	-0.38
LogP (Chemaxon):	-0.43

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