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Chemical ID: 4403504
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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