Chemical ID: 5627341

CCNc1cc(c(cc1[N+](=O)[O-])C(=O)O)C(=O)O
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

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Descriptor Annotations

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