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Chemical ID: 6646683

c1ccc2c(c1)cccc2C(=O)Oc3ccc(cc3)C=NNC(=O)COc4ccc(cc4)[N+](=O)[O-]

Chemical ID:

6646683

Name [?]:

[4-[[2-(4-nitrophenoxy)acetyl]aminoiminomethyl]phenyl] naphthalene-1-carboxylate

SMILES [?]:

c1ccc2c(c1)cccc2C(=O)Oc3ccc(cc3)C=NNC(=O)COc4ccc(cc4)[N+](=O)[O-]

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,2,8,6,7,3,9,16,18,29,31,15,19,28,32,20,25,17,5,30,27,14,4,10,23,11,21,22,33,24,12,34,35,26,13/E:(8,9)(10,11)(12,13)(14,15)(32,33)/CRV:29.5/rA:35nCCCCCCCCCCCOOCCCCCCCNNCOCOCCCCCCN+OO-/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;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:	5.81654
Area:	727.691
Solvation:	-12.3757
Coulombic:	-57.5182

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

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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

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

Chemical Mix	Source	External ID	Descriptor	Value