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Chemical ID: 5398909
Chemical ID:
5398909
Name [?]:
isopropylcarbamoylmethyl 4-morpholino-3-nitro-benzoate
SMILES [?]:
CC(C)NC(=O)COC(=O)c1ccc(c(c1)[N+](=O)[O-])N2CCOCC2
InChi [?]:
InChI=1/C16H21N3O6/c1-11(2)17-15(20)10-25-16(21)12-3-4-13(14(9-12)19(22)23)18-5-7-24-8-6-18/h3-4,9,11H,5-8,10H2,1-2H3,(H,17,20)
InChi Info:
AuxInfo=1/1/N:1,3,12,13,21,25,22,24,16,7,2,11,14,15,5,9,4,20,17,6,10,18,19,23,8/E:(1,2)(5,6)(7,8)(22,23)/CRV:19.5/rA:25nCCCNCOCOCOCCCCCCN+OO-NCCOCC/rB:s1;s2;s2;s4;d5;s5;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s15;d17;s17;s14;s20;s21;s22;s23;s20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H21N3O6 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.29366 |
Area: | 568.252 |
Solvation: | -10.9126 |
Coulombic: | -64.4854 |
Bond Count [?]
All: | 26 |
Single: | 20 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 351.355 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 1.59 |
LogP (Chemaxon): | 1.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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