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Chemical ID: 7007042

Chemical ID:

7007042

Name [?]:

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

SMILES [?]:

CCOc1ccc(cc1OC)C(CC(=O)O)NC(=O)c2cccnc2

InChi [?]:

InChI=1/C18H20N2O5/c1-3-25-15-7-6-12(9-16(15)24-2)14(10-17(21)22)20-18(23)13-5-4-8-19-11-13/h4-9,11,14H,3,10H2,1-2H3,(H,20,23)(H,21,22)

InChi Info:

AuxInfo=1/1/N:1,11,2,22,21,6,5,23,8,13,25,7,20,12,4,9,14,18,24,17,15,16,19,10,3/E:(21,22)/rA:25cCCOCCCCCCOCCCCOONCOCCCCNC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s7;s12;s13;d14;s14;s12;s17;d18;s18;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₀N₂O₅
All Atoms:	45
Heavy Atoms:	25
Chiral Atoms:	1

ZAP Information [?]

Total:	7.309
Area:	562.282
Solvation:	-6.74803
Coulombic:	-65.7471

Bond Count [?]

All:	26
Single:	18
Double:	8
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	344.362
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	1.51
LogP (Chemaxon):	0.35

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