Chemical ID: 6692356

COc1cccc2c1cc(c3c2c4c(cc3C(=O)[O-])OCO4)[N+](=O)[O-]
Chemical ID:
6692356
Name [?]:
None
SMILES [?]:
COc1cccc2c1cc(c3c2c4c(cc3C(=O)[O-])OCO4)[N+](=O)[O-]
InChi [?]:
InChI=1/C17H11NO7/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20)/p-1
InChi Info:
AuxInfo=1/1/N:1,5,6,4,9,15,21,7,8,16,10,3,14,11,12,13,17,23,18,19,24,25,2,20,22/E:(19,20)(21,22)/CRV:18.5/rA:25nCOCCCCCCCCCCCCCCCOO-OCON+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s10;s7s11;d12;s13;d14;d11s15;s16;d17;s17;s14;s20;s13s21;s10;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H10NO7-
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:-40.7517
Area:470.846
Solvation:-52.5228
Coulombic:-27.8482
Bond Count [?]
All:28
Single:19
Double:9
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:340.264
H-Bond Donors:0
H-Bond Acceptors:8
XLogP:3.13
LogP (Chemaxon):2.95

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