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Chemical ID: 5792838
Chemical ID:
5792838
Name [?]:
N-(3-chlorophenyl)-N'-[(2-hydroxy-5-nitro-phenyl)methyleneamino]butanediamide
SMILES [?]:
c1cc(cc(c1)Cl)NC(=O)CCC(=O)NN=Cc2cc(ccc2O)[N+](=O)[O-]
InChi [?]:
InChI=1/C17H15ClN4O5/c18-12-2-1-3-13(9-12)20-16(24)6-7-17(25)21-19-10-11-8-14(22(26)27)4-5-15(11)23/h1-5,8-10,23H,6-7H2,(H,20,24)(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,6,2,21,22,11,12,19,4,17,18,5,3,20,23,9,13,7,16,8,15,25,24,10,14,26,27/E:(26,27)/CRV:22.5/rA:27nCCCCCCClNCOCCCONNCCCCCCCON+OO-/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;d9;s9;s11;s12;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s23;s20;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15ClN4O5 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.28944 |
Area: | 611.473 |
Solvation: | -10.9974 |
Coulombic: | -62.3481 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 390.778 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 9 |
XLogP: | 2.99 |
LogP (Chemaxon): | 3.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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