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Chemical ID: 7302282
Chemical ID:
7302282
Name [?]:
4-bromo-3-nitro-N-(2-pyridylmethyl)benzamide
SMILES [?]:
c1ccnc(c1)CNC(=O)c2ccc(c(c2)[N+](=O)[O-])Br
InChi [?]:
InChI=1/C13H10BrN3O3/c14-11-5-4-9(7-12(11)17(19)20)13(18)16-8-10-3-1-2-6-15-10/h1-7H,8H2,(H,16,18)
InChi Info:
AuxInfo=1/1/N:1,2,6,12,13,3,16,7,11,5,14,15,9,20,4,8,17,10,18,19/E:(19,20)/CRV:17.5/rA:20nCCCNCCCNCOCCCCCCN+OO-Br/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s15;d17;s17;s14;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H10BrN3O3 |
All Atoms: | 30 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.68749 |
Area: | 478.079 |
Solvation: | -8.26448 |
Coulombic: | -36.855 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 336.141 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.54 |
LogP (Chemaxon): | 2.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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