Chemical ID: 4403504

CN(CCO)c1ccc(cc1C(=O)O)[N+](=O)[O-]
Chemical ID:
4403504
Name [?]:
2-(2-hydroxyethyl-methyl-amino)-5-nitro-benzoic acid
SMILES [?]:
CN(CCO)c1ccc(cc1C(=O)O)[N+](=O)[O-]
InChi [?]:
InChI=1/C10H12N2O5/c1-11(4-5-13)9-3-2-7(12(16)17)6-8(9)10(14)15/h2-3,6,13H,4-5H2,1H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,8,7,3,4,10,9,11,6,12,2,15,5,13,14,16,17/E:(14,15)(16,17)/CRV:12.5/rA:17cCNCCOCCCCCCCOON+OO-/rB:s1;s2;s3;s4;s2;s6;d7;s8;d9;d6s10;s11;d12;s12;s9;d15;s15;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C10H12N2O5
All Atoms:17
Heavy Atoms:17
Chiral Atoms:1
ZAP Information [?]
Total:-0.100566
Area:404.098
Solvation:-10.203
Coulombic:-57.9212
Bond Count [?]
All:17
Single:12
Double:5
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:240.213
H-Bond Donors:2
H-Bond Acceptors:7
XLogP:0.91
LogP (Chemaxon):1.34

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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