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Chemical ID: 5392104
Chemical ID:
5392104
Name [?]:
tert-butylcarbamoylmethyl 4-morpholino-3-nitro-benzoate
SMILES [?]:
CC(C)(C)NC(=O)COC(=O)c1ccc(c(c1)[N+](=O)[O-])N2CCOCC2
InChi [?]:
InChI=1/C17H23N3O6/c1-17(2,3)18-15(21)11-26-16(22)12-4-5-13(14(10-12)20(23)24)19-6-8-25-9-7-19/h4-5,10H,6-9,11H2,1-3H3,(H,18,21)
InChi Info:
AuxInfo=1/1/N:1,3,4,13,14,22,26,23,25,17,8,12,15,16,6,10,2,5,21,18,7,11,19,20,24,9/E:(1,2,3)(6,7)(8,9)(23,24)/CRV:20.5/rA:26nCCCCNCOCOCOCCCCCCN+OO-NCCOCC/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;d18;s18;s15;s21;s22;s23;s24;s21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H23N3O6 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.70935 |
Area: | 580.4 |
Solvation: | -10.8007 |
Coulombic: | -64.5493 |
Bond Count [?]
All: | 27 |
Single: | 21 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 365.381 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 2.01 |
LogP (Chemaxon): | 1.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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