Chemical ID: 5367060

CC(C)N(C(C)C)C(=O)COC(=O)c1ccc(c(c1)[N+](=O)[O-])N
Chemical ID:
5367060
Name [?]:
diisopropylcarbamoylmethyl 4-amino-3-nitro-benzoate
SMILES [?]:
CC(C)N(C(C)C)C(=O)COC(=O)c1ccc(c(c1)[N+](=O)[O-])N
InChi [?]:
InChI=1/C15H21N3O5/c1-9(2)17(10(3)4)14(19)8-23-15(20)11-5-6-12(16)13(7-11)18(21)22/h5-7,9-10H,8,16H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,6,7,15,16,19,10,2,5,14,17,18,8,12,23,4,20,9,13,21,22,11/E:(1,2,3,4)(9,10)(21,22)/CRV:18.5/rA:23nCCCNCCCCOCOCOCCCCCCN+OO-N/rB:s1;s2;s2;s4;s5;s5;s4;d8;s8;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s18;d20;s20;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H21N3O5
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:5.19296
Area:534.626
Solvation:-8.17269
Coulombic:-64.3192
Bond Count [?]
All:23
Single:17
Double:6
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:323.344
H-Bond Donors:2
H-Bond Acceptors:8
XLogP:2.63
LogP (Chemaxon):2.1

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Descriptor Annotations

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