Chemical ID: 5492558

c1cc(c(cc1C(=O)OCC(=O)N2CCOCC2)[N+](=O)[O-])N
Chemical ID:
5492558
Name [?]:
morpholinocarbonylmethyl 4-amino-3-nitro-benzoate
SMILES [?]:
c1cc(c(cc1C(=O)OCC(=O)N2CCOCC2)[N+](=O)[O-])N
InChi [?]:
InChI=1/C13H15N3O6/c14-10-2-1-9(7-11(10)16(19)20)13(18)22-8-12(17)15-3-5-21-6-4-15/h1-2,7H,3-6,8,14H2
InChi Info:
AuxInfo=1/0/N:1,2,14,18,15,17,5,10,6,3,4,11,7,22,13,19,12,8,20,21,16,9/E:(3,4)(5,6)(19,20)/CRV:16.5/rA:22nCCCCCCCOOCCONCCOCCN+OO-N/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;d11;s11;s13;s14;s15;s16;s13s17;s4;d19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H15N3O6
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:2.66332
Area:506.683
Solvation:-10.0038
Coulombic:-70.8867
Bond Count [?]
All:23
Single:17
Double:6
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:309.275
H-Bond Donors:2
H-Bond Acceptors:9
XLogP:0.47
LogP (Chemaxon):0.24

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Descriptor Annotations

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