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Chemical ID: 4136114
Chemical ID:
4136114
Name [?]:
3-bromo-N-[(2-nitrophenyl)methyleneaminocarbamoylmethyl]benzamide
SMILES [?]:
c1ccc(c(c1)C=NNC(=O)CNC(=O)c2cccc(c2)Br)[N+](=O)[O-]
InChi [?]:
InChI=1/C16H13BrN4O4/c17-13-6-3-5-11(8-13)16(23)18-10-15(22)20-19-9-12-4-1-2-7-14(12)21(24)25/h1-9H,10H2,(H,18,23)(H,20,22)
InChi Info:
AuxInfo=1/1/N:1,2,18,6,17,19,3,21,7,12,16,5,20,4,10,14,22,13,8,9,23,11,15,24,25/E:(24,25)/CRV:21.5/rA:25nCCCCCCCNNCOCNCOCCCCCCBrN+OO-/rB:s1;d2;s3;d4;d1s5;s5;w7;s8;s9;d10;s10;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s20;s4;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13BrN4O4 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.48797 |
Area: | 576.596 |
Solvation: | -8.92692 |
Coulombic: | -53.286 |
Bond Count [?]
All: | 26 |
Single: | 16 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 405.203 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 3.73 |
LogP (Chemaxon): | 2.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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