ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5097817

Chemical ID:

5097817

Name [?]:

2-amino-2-(3-methoxy-4-phenethyloxy-phenyl)-acetic acid

SMILES [?]:

COc1cc(ccc1OCCc2ccccc2)C(C(=O)O)N

InChi [?]:

InChI=1/C17H19NO4/c1-21-15-11-13(16(18)17(19)20)7-8-14(15)22-10-9-12-5-3-2-4-6-12/h2-8,11,16H,9-10,18H2,1H3,(H,19,20)

InChi Info:

AuxInfo=1/1/N:1,15,14,16,13,17,6,7,11,10,4,12,5,8,3,18,19,22,20,21,2,9/E:(3,4)(5,6)(19,20)/rA:22cCOCCCCCCOCCCCCCCCCCOON/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s5;s18;d19;s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₉NO₄
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	1

ZAP Information [?]

Total:	7.59602
Area:	521.517
Solvation:	-5.4419
Coulombic:	-55.4226

Bond Count [?]

All:	23
Single:	16
Double:	7
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	301.337
H-Bond Donors:	3
H-Bond Acceptors:	5
XLogP:	-0.35
LogP (Chemaxon):	0.13

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