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Chemical ID: 5627341
Chemical ID:
5627341
Name [?]:
4-ethylamino-5-nitro-phthalic acid
SMILES [?]:
CCNc1cc(c(cc1[N+](=O)[O-])C(=O)O)C(=O)O
InChi [?]:
InChI=1/C10H10N2O6/c1-2-11-7-3-5(9(13)14)6(10(15)16)4-8(7)12(17)18/h3-4,11H,2H2,1H3,(H,13,14)(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,2,5,8,6,7,4,9,16,13,3,10,17,18,14,15,11,12/E:(13,14)(15,16)(17,18)/CRV:12.5/rA:18nCCNCCCCCCN+OO-COOCOO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;d10;s10;s7;d13;s13;s6;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H10N2O6 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.06518 |
Area: | 423.872 |
Solvation: | -8.53161 |
Coulombic: | -75.1754 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 254.196 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 8 |
XLogP: | 1.73 |
LogP (Chemaxon): | 1.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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