Chemical ID: 4255162

c1cc(c(cc1C(=O)O)[N+](=O)[O-])NCCN
Chemical ID:
4255162
Name [?]:
4-(2-aminoethylamino)-3-nitro-benzoic acid
SMILES [?]:
c1cc(c(cc1C(=O)O)[N+](=O)[O-])NCCN
InChi [?]:
InChI=1/C9H11N3O4/c10-3-4-11-7-2-1-6(9(13)14)5-8(7)12(15)16/h1-2,5,11H,3-4,10H2,(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,2,15,14,5,6,3,4,7,16,13,10,8,9,11,12/E:(13,14)(15,16)/CRV:12.5/rA:16nCCCCCCCOON+OO-NCCN/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:2.77133
Area:408.975
Solvation:-7.45305
Coulombic:-62.8577
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):-2.94

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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