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Chemical ID: 5783331
Chemical ID:
5783331
Name [?]:
2-bromo-N-[(4-chloro-3-nitro-phenyl)methyleneaminocarbamoylmethyl]benzamide
SMILES [?]:
c1ccc(c(c1)C(=O)NCC(=O)NN=Cc2ccc(c(c2)[N+](=O)[O-])Cl)Br
InChi [?]:
InChI=1/C16H12BrClN4O4/c17-12-4-2-1-3-11(12)16(24)19-9-15(23)21-20-8-10-5-6-13(18)14(7-10)22(25)26/h1-8H,9H2,(H,19,24)(H,21,23)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,17,18,21,15,10,16,5,4,19,20,11,7,26,25,9,14,13,22,12,8,23,24/E:(25,26)/CRV:22.5/rA:26nCCCCCCCONCCONNCCCCCCCN+OO-ClBr/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s20;d22;s22;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12BrClN4O4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.41345 |
Area: | 597.09 |
Solvation: | -10.5138 |
Coulombic: | -50.2859 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 439.648 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 4.36 |
LogP (Chemaxon): | 3.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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