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Chemical ID: 4255162
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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