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Chemical ID: 5606735
Chemical ID:
5606735
Name [?]:
4-bromo-N-(2-bromo-4-nitro-phenyl)-benzamide
SMILES [?]:
c1cc(ccc1C(=O)Nc2ccc(cc2Br)[N+](=O)[O-])Br
InChi [?]:
InChI=1/C13H8Br2N2O3/c14-9-3-1-8(2-4-9)13(18)16-12-6-5-10(17(19)20)7-11(12)15/h1-7H,(H,16,18)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,12,11,14,6,3,13,15,10,7,20,16,9,17,8,18,19/E:(1,2)(3,4)(19,20)/CRV:17.5/rA:20nCCCCCCCONCCCCCCBrN+OO-Br/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;d11;s12;d13;d10s14;s15;s13;d17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H8Br2N2O3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.22935 |
Area: | 485.439 |
Solvation: | -6.90663 |
Coulombic: | -33.5768 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 400.022 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.36 |
LogP (Chemaxon): | 3.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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