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Chemical ID: 7115892
Chemical ID:
7115892
Name [?]:
4-(2-methoxyethylamino)-3-nitro-benzoic acid
SMILES [?]:
COCCNc1ccc(cc1[N+](=O)[O-])C(=O)O
InChi [?]:
InChI=1/C10H12N2O5/c1-17-5-4-11-8-3-2-7(10(13)14)6-9(8)12(15)16/h2-3,6,11H,4-5H2,1H3,(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,8,7,4,3,10,9,6,11,15,5,12,16,17,13,14,2/E:(13,14)(15,16)/CRV:12.5/rA:17nCOCCNCCCCCCN+OO-COO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;d12;s12;s9;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H12N2O5 |
All Atoms: | 29 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 1.83185 |
Area: | 426.104 |
Solvation: | -8.82074 |
Coulombic: | -58.343 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 240.213 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 1.51 |
LogP (Chemaxon): | 1.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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