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Chemical ID: 6646689

Chemical ID:

6646689

Name [?]:

[4-(acetamidoiminomethyl)phenyl] 4-methoxybenzoate

SMILES [?]:

CC(=O)NN=Cc1ccc(cc1)OC(=O)c2ccc(cc2)OC

InChi [?]:

InChI=1/C17H16N2O4/c1-12(20)19-18-11-13-3-7-16(8-4-13)23-17(21)14-5-9-15(22-2)10-6-14/h3-11H,1-2H3,(H,19,20)

InChi Info:

AuxInfo=1/1/N:1,23,8,12,17,21,9,11,18,20,6,2,7,16,19,10,14,5,4,3,15,22,13/E:(3,4)(5,6)(7,8)(9,10)/rA:23nCCONNCCCCCCCOCOCCCCCCOC/rB:s1;d2;s2;s4;w5;s6;s7;d8;s9;d10;d7s11;s10;s13;d14;s14;s16;d17;s18;d19;d16s20;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₆N₂O₄
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	8.02901
Area:	536.935
Solvation:	-5.39436
Coulombic:	-44.0936

Bond Count [?]

All:	24
Single:	15
Double:	9
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	312.32
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.69
LogP (Chemaxon):	2.49

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