Chemical ID: 5398909

CC(C)NC(=O)COC(=O)c1ccc(c(c1)[N+](=O)[O-])N2CCOCC2
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

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Descriptor Annotations

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