Chemical ID: 6440533

c1cc(c(cc1[N+](=O)[O-])C(=O)O)NCCN
Chemical ID:
6440533
Name [?]:
2-(2-aminoethylamino)-5-nitro-benzoic acid
SMILES [?]:
c1cc(c(cc1[N+](=O)[O-])C(=O)O)NCCN
InChi [?]:
InChI=1/C9H11N3O4/c10-3-4-11-8-2-1-6(12(15)16)5-7(8)9(13)14/h1-2,5,11H,3-4,10H2,(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,2,15,14,5,6,4,3,10,16,13,7,11,12,8,9/E:(13,14)(15,16)/CRV:12.5/rA:16nCCCCCCN+OO-COONCCN/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s4;d10;s10;s3;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H11N3O4
All Atoms:16
Heavy Atoms:16
Chiral Atoms:0
ZAP Information [?]
Total:2.62873
Area:407.798
Solvation:-7.56622
Coulombic:-61.3201
Bond Count [?]
All:16
Single:11
Double:5
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:225.201
H-Bond Donors:4
H-Bond Acceptors:7
XLogP:0.92
LogP (Chemaxon):-1.98

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