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Chemical ID: 5492558
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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