ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4995524

Chemical ID:

4995524

Name [?]:

methyl 4-(2-propylaminoacetyl)aminobenzoate

SMILES [?]:

CCCNCC(=O)Nc1ccc(cc1)C(=O)OC

InChi [?]:

InChI=1/C13H18N2O3/c1-3-8-14-9-12(16)15-11-6-4-10(5-7-11)13(17)18-2/h4-7,14H,3,8-9H2,1-2H3,(H,15,16)

InChi Info:

AuxInfo=1/1/N:1,18,2,11,13,10,14,3,5,12,9,6,15,4,8,7,16,17/E:(4,5)(6,7)/rA:18nCCCNCCONCCCCCCCOOC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;d10;s11;d12;d9s13;s12;d15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₈N₂O₃
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	8.35318
Area:	473.166
Solvation:	-3.47596
Coulombic:	-48.6361

Bond Count [?]

All:	18
Single:	13
Double:	5
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	250.294
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	1.28
LogP (Chemaxon):	1.24

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value