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Chemical ID: 7323911
Chemical ID:
7323911
Name [?]:
N-benzyl-4-bromo-3-nitro-benzamide
SMILES [?]:
c1ccc(cc1)CNC(=O)c2ccc(c(c2)[N+](=O)[O-])Br
InChi [?]:
InChI=1/C14H11BrN2O3/c15-12-7-6-11(8-13(12)17(19)20)14(18)16-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,18)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,12,13,16,7,4,11,14,15,9,20,8,17,10,18,19/E:(2,3)(4,5)(19,20)/CRV:17.5/rA:20nCCCCCCCNCOCCCCCCN+OO-Br/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s15;d17;s17;s14;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H11BrN2O3 |
All Atoms: | 31 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.33192 |
Area: | 479.752 |
Solvation: | -7.66188 |
Coulombic: | -33.7292 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 335.153 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.7 |
LogP (Chemaxon): | 3.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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