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Chemical ID: 6416699
Chemical ID:
6416699
Name [?]:
4-morpholino-5-nitro-phthalic acid
SMILES [?]:
c1c(c(cc(c1N2CCOCC2)[N+](=O)[O-])C(=O)O)C(=O)O
InChi [?]:
InChI=1/C12H12N2O7/c15-11(16)7-5-9(13-1-3-21-4-2-13)10(14(19)20)6-8(7)12(17)18/h5-6H,1-4H2,(H,15,16)(H,17,18)
InChi Info:
AuxInfo=1/1/N:8,12,9,11,1,4,2,3,6,5,19,16,7,13,20,21,17,18,14,15,10/E:(1,2)(3,4)(15,16)(17,18)(19,20)/CRV:14.5/rA:21nCCCCCCNCCOCCN+OO-COOCOO/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;s7s11;s5;d13;s13;s3;d16;s16;s2;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H12N2O7 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -0.091867 |
Area: | 452.399 |
Solvation: | -11.4018 |
Coulombic: | -75.0727 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 296.233 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 9 |
XLogP: | 0.83 |
LogP (Chemaxon): | 0.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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