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Chemical ID: 7007039

Chemical ID:

7007039

Name [?]:

3-(4-ethoxy-3-methoxy-phenyl)-3-formamido-propanoic acid

SMILES [?]:

CCOc1ccc(cc1OC)C(CC(=O)O)NC=O

InChi [?]:

InChI=1/C13H17NO5/c1-3-19-11-5-4-9(6-12(11)18-2)10(14-8-15)7-13(16)17/h4-6,8,10H,3,7H2,1-2H3,(H,14,15)(H,16,17)

InChi Info:

AuxInfo=1/1/N:1,11,2,6,5,8,13,18,7,12,4,9,14,17,19,15,16,10,3/E:(16,17)/rA:19cCCOCCCCCCOCCCCOONCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s7;s12;s13;d14;s14;s12;s17;d18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₇NO₅
All Atoms:	36
Heavy Atoms:	19
Chiral Atoms:	1

ZAP Information [?]

Total:	4.48098
Area:	466.482
Solvation:	-7.18107
Coulombic:	-58.134

Bond Count [?]

All:	19
Single:	14
Double:	5
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	267.278
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	0.81
LogP (Chemaxon):	0.52

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