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Chemical ID: 4573423

Chemical ID:

4573423

Name [?]:

3-[2-(7-methoxy-4-methyl-2-oxo-chromen-3-yl)acetyl]aminopropanoic acid

SMILES [?]:

Cc1c2ccc(cc2oc(=O)c1CC(=O)NCCC(=O)O)OC

InChi [?]:

InChI=1/C16H17NO6/c1-9-11-4-3-10(22-2)7-13(11)23-16(21)12(9)8-14(18)17-6-5-15(19)20/h3-4,7H,5-6,8H2,1-2H3,(H,17,18)(H,19,20)

InChi Info:

AuxInfo=1/1/N:1,23,5,4,18,17,7,13,2,6,3,12,8,14,19,10,16,15,20,21,11,22,9/E:(19,20)/rA:23nCCCCCCCCOCOCCCONCCCOOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;d2s10;s12;s13;d14;s14;s16;s17;s18;d19;s19;s6;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₇NO₆
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	7.03835
Area:	524.608
Solvation:	-6.07686
Coulombic:	-69.5963

Bond Count [?]

All:	24
Single:	17
Double:	7
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	319.309
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	0.72
LogP (Chemaxon):	1.06

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