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Chemical ID: 7007043

Chemical ID:

7007043

Name [?]:

3-(3,4-dimethoxyphenyl)-3-(3-pyridylcarbonylamino)propanoic acid

SMILES [?]:

COc1ccc(cc1OC)C(CC(=O)O)NC(=O)c2cccnc2

InChi [?]:

InChI=1/C17H18N2O5/c1-23-14-6-5-11(8-15(14)24-2)13(9-16(20)21)19-17(22)12-4-3-7-18-10-12/h3-8,10,13H,9H2,1-2H3,(H,19,22)(H,20,21)

InChi Info:

AuxInfo=1/1/N:1,10,21,20,5,4,22,7,12,24,6,19,11,3,8,13,17,23,16,14,15,18,2,9/E:(20,21)/rA:24cCOCCCCCCOCCCCOONCOCCCCNC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;d13;s13;s11;s16;d17;s17;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₈N₂O₅
All Atoms:	42
Heavy Atoms:	24
Chiral Atoms:	1

ZAP Information [?]

Total:	6.6035
Area:	536.332
Solvation:	-6.80481
Coulombic:	-65.4857

Bond Count [?]

All:	25
Single:	17
Double:	8
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	330.335
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	1.09
LogP (Chemaxon):	-0.03

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value