Chemical ID: 6698530

c1cc(oc1Cn2cc(c(n2)[N+](=O)[O-])Br)C(=O)[O-]
Chemical ID:
6698530
Name [?]:
5-[(4-bromo-3-nitro-pyrazol-1-yl)methyl]furan-2-carboxylate
SMILES [?]:
c1cc(oc1Cn2cc(c(n2)[N+](=O)[O-])Br)C(=O)[O-]
InChi [?]:
InChI=1/C9H6BrN3O5/c10-6-4-12(11-8(6)13(16)17)3-5-1-2-7(18-5)9(14)15/h1-2,4H,3H2,(H,14,15)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,6,8,5,9,3,10,16,15,11,7,12,17,18,13,14,4/E:(14,15)(16,17)/CRV:13.5/rA:18nCCCOCCNCCCNN+OO-BrCOO-/rB:s1;d2;s3;d1s4;s5;s6;s7;d8;s9;s7d10;s10;d12;s12;s9;s3;d16;s16;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H5BrN3O5-
All Atoms:18
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:-39.3295
Area:440.558
Solvation:-50.3434
Coulombic:-28.2929
Bond Count [?]
All:19
Single:13
Double:6
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:315.057
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:0.96
LogP (Chemaxon):1.77

Name Annotations

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Descriptor Annotations

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