Chemical ID: 5712766

c1c(cc(c(c1N(=O)=O)[O-])N(=O)=O)N(=O)=O
Chemical ID:
5712766
Name [?]:
2,4,6-trinitrophenolate
SMILES [?]:
c1c(cc(c(c1N(=O)=O)[O-])N(=O)=O)N(=O)=O
InChi [?]:
InChI=1/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H/p-1
InChi Info:
AuxInfo=1/1/N:1,3,2,6,4,5,14,7,11,10,15,16,8,9,12,13/E:(1,2)(4,5)(8,9)(11,12)(13,14,15,16)/CRV:7.5,8.5,9.5/rA:16nCCCCCCNOOO-NOONOO/rB:s1;d2;s3;d4;d1s5;s6;d7;d7;s5;s4;d11;d11;s2;d14;d14;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C6H2N3O7-
All Atoms:16
Heavy Atoms:16
Chiral Atoms:0
ZAP Information [?]
Total:-48.583
Area:374.195
Solvation:-57.9378
Coulombic:-15.2158
Bond Count [?]
All:16
Single:7
Double:9
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:228.096
H-Bond Donors:0
H-Bond Acceptors:10
XLogP:2.36
LogP (Chemaxon):1.62

Name Annotations

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

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

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

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

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

Chemical MixSourceExternal IDDescriptorValue