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Chemical ID: 6177761
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
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Experimental Annotations
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Descriptor Annotations
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