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Chemical ID: 4634806

Chemical ID:

4634806

Name [?]:

2-(2-phenyl-1,3-oxazinan-2-yl)benzoic acid

SMILES [?]:

c1ccc(cc1)C2(NCCCO2)c3ccccc3C(=O)O

InChi [?]:

InChI=1/C17H17NO3/c19-16(20)14-9-4-5-10-15(14)17(18-11-6-12-21-17)13-7-2-1-3-8-13/h1-5,7-10,18H,6,11-12H2,(H,19,20)

InChi Info:

AuxInfo=1/1/N:1,2,6,16,15,10,3,5,17,14,9,11,4,18,13,19,7,8,20,21,12/E:(2,3)(7,8)(19,20)/rA:21cCCCCCCCNCCCOCCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s7s11;s7;s13;d14;s15;d16;d13s17;s18;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₇NO₃
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	1

ZAP Information [?]

Total:	7.93338
Area:	428.901
Solvation:	-2.78914
Coulombic:	-46.8388

Bond Count [?]

All:	23
Single:	16
Double:	7
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	283.322
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	2.91
LogP (Chemaxon):	1.64

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value