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Chemical ID: 6423527

Chemical ID:

6423527

Name [?]:

2-[(3,4,5-trimethoxyphenyl)methylamino]benzoic acid

SMILES [?]:

COc1cc(cc(c1OC)OC)CNc2ccccc2C(=O)O

InChi [?]:

InChI=1/C17H19NO5/c1-21-14-8-11(9-15(22-2)16(14)23-3)10-18-13-7-5-4-6-12(13)17(19)20/h4-9,18H,10H2,1-3H3,(H,19,20)

InChi Info:

AuxInfo=1/1/N:1,12,10,18,17,19,16,4,6,13,5,20,15,3,7,8,21,14,22,23,2,11,9/E:(1,2)(8,9)(14,15)(19,20)(21,22)/rA:23nCOCCCCCCOCOCCNCCCCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;s13;s14;s15;d16;s17;d18;d15s19;s20;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₉NO₅
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	6.73951
Area:	525.834
Solvation:	-6.40635
Coulombic:	-61.9592

Bond Count [?]

All:	24
Single:	17
Double:	7
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	317.336
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	2.98
LogP (Chemaxon):	2.8

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