Chemical ID: 5783331

c1ccc(c(c1)C(=O)NCC(=O)NN=Cc2ccc(c(c2)[N+](=O)[O-])Cl)Br
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

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