Chemical ID: 6416699

c1c(c(cc(c1N2CCOCC2)[N+](=O)[O-])C(=O)O)C(=O)O
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

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Descriptor Annotations

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