Chemical ID: 6177761

c1ccc(c(c1)C(=O)Nc2nnc(s2)c3ccc(cc3)Br)[N+](=O)[O-]
Chemical ID:
6177761
Name [?]:
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-nitro-benzamide
SMILES [?]:
c1ccc(c(c1)C(=O)Nc2nnc(s2)c3ccc(cc3)Br)[N+](=O)[O-]
InChi [?]:
InChI=1/C15H9BrN4O3S/c16-10-7-5-9(6-8-10)14-18-19-15(24-14)17-13(21)11-3-1-2-4-12(11)20(22)23/h1-8H,(H,17,19,21)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,16,20,17,19,15,18,5,4,7,13,10,21,9,12,11,22,8,23,24,14/E:(5,6)(7,8)(22,23)/CRV:20.5/rA:24nCCCCCCCONCNNCSCCCCCCBrN+OO-/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;d10;s11;d12;s10s13;s13;s15;d16;s17;d18;d15s19;s18;s4;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H9BrN4O3S
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:3.77905
Area:547.302
Solvation:-9.9035
Coulombic:-35.4122
Bond Count [?]
All:26
Single:16
Double:10
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:405.227
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.75
LogP (Chemaxon):4.06

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue