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Chemical ID: 4264919

c1ccc2c(c1)cccc2Nc3c(cc(cc3[N+](=O)[O-])C(=O)O)[N+](=O)[O-]

Chemical ID:

4264919

Name [?]:

4-(1-naphthylamino)-3,5-dinitro-benzoic acid

SMILES [?]:

c1ccc2c(c1)cccc2Nc3c(cc(cc3[N+](=O)[O-])C(=O)O)[N+](=O)[O-]

InChi [?]:

InChI=1/C17H11N3O6/c21-17(22)11-8-14(19(23)24)16(15(9-11)20(25)26)18-13-7-3-5-10-4-1-2-6-12(10)13/h1-9,18H,(H,21,22)

InChi Info:

AuxInfo=1/1/N:1,2,8,6,7,3,9,14,16,5,15,4,10,13,17,12,21,11,24,18,22,23,25,26,19,20/E:(8,9)(14,15)(19,20)(21,22)(23,24,25,26)/CRV:19.5,20.5/rA:26nCCCCCCCCCCNCCCCCCN+OO-COON+OO-/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s10;s11;s12;d13;s14;d15;d12s16;s17;d18;s18;s15;d21;s21;s13;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₁N₃O₆
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	-3.08498
Area:	515.767
Solvation:	-15.9792
Coulombic:	-54.8318

Bond Count [?]

All:	28
Single:	17
Double:	11
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	353.286
H-Bond Donors:	2
H-Bond Acceptors:	9
XLogP:	4.73
LogP (Chemaxon):	4.37

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