Chemical ID: 5501763

c1cc(c(cc1C(=O)OCC(=O)NC2CC2)[N+](=O)[O-])N
Chemical ID:
5501763
Name [?]:
cyclopropylcarbamoylmethyl 4-amino-3-nitro-benzoate
SMILES [?]:
c1cc(c(cc1C(=O)OCC(=O)NC2CC2)[N+](=O)[O-])N
InChi [?]:
InChI=1/C12H13N3O5/c13-9-4-1-7(5-10(9)15(18)19)12(17)20-6-11(16)14-8-2-3-8/h1,4-5,8H,2-3,6,13H2,(H,14,16)
InChi Info:
AuxInfo=1/1/N:1,15,16,2,5,10,6,14,3,4,11,7,20,13,17,12,8,18,19,9/E:(2,3)(18,19)/CRV:15.5/rA:20nCCCCCCCOOCCONCCCN+OO-N/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;d11;s11;s13;s14;s14s15;s4;d17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H13N3O5
All Atoms:20
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:3.73323
Area:488.266
Solvation:-8.47341
Coulombic:-67.9612
Bond Count [?]
All:21
Single:15
Double:6
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:279.249
H-Bond Donors:3
H-Bond Acceptors:8
XLogP:1.27
LogP (Chemaxon):0.73

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Descriptor Annotations

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