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Chemical ID: 6647185

c1ccc(cc1)C(=O)Oc2ccc3ccccc3c2C=NNC(=O)COc4ccc(cc4)[N+](=O)[O-]

Chemical ID:

6647185

Name [?]:

[1-[[2-(4-nitrophenoxy)acetyl]aminoiminomethyl]-2-naphthyl] benzoate

SMILES [?]:

c1ccc(cc1)C(=O)Oc2ccc3ccccc3c2C=NNC(=O)COc4ccc(cc4)[N+](=O)[O-]

InChi [?]:

InChI=1/C26H19N3O6/c30-25(17-34-21-13-11-20(12-14-21)29(32)33)28-27-16-23-22-9-5-4-6-18(22)10-15-24(23)35-26(31)19-7-2-1-3-8-19/h1-16H,17H2,(H,28,30)

InChi Info:

AuxInfo=1/1/N:1,2,6,15,16,14,3,5,17,12,29,31,28,32,11,20,25,13,4,30,27,18,19,10,23,7,21,22,33,24,8,34,35,26,9/E:(2,3)(7,8)(11,12)(13,14)(32,33)/CRV:29.5/rA:35nCCCCCCCOOCCCCCCCCCCCNNCOCOCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;d11;s12;s13;d14;s15;d16;d13s17;d10s18;s19;w20;s21;s22;d23;s23;s25;s26;s27;d28;s29;d30;d27s31;s30;d33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₁₉N₃O₆
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	5.58455
Area:	703.59
Solvation:	-12.0052
Coulombic:	-57.9069

Bond Count [?]

All:	38
Single:	23
Double:	15
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	469.446
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	6.21
LogP (Chemaxon):	5.2

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value