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Chemical ID: 4540036
Chemical ID:
4540036
Name [?]:
N'-benzyl-N-[1-(4-nitrophenyl)ethylideneamino]butanediamide
SMILES [?]:
CC(=NNC(=O)CCC(=O)NCc1ccccc1)c2ccc(cc2)[N+](=O)[O-]
InChi [?]:
InChI=1/C19H20N4O4/c1-14(16-7-9-17(10-8-16)23(26)27)21-22-19(25)12-11-18(24)20-13-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,20,24)(H,22,25)
InChi Info:
AuxInfo=1/1/N:1,16,15,17,14,18,20,24,21,23,8,7,12,2,13,19,22,9,5,11,3,4,25,10,6,26,27/E:(3,4)(5,6)(7,8)(9,10)(26,27)/CRV:23.5/rA:27nCCNNCOCCCONCCCCCCCCCCCCCN+OO-/rB:s1;w2;s3;s4;d5;s5;s7;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s2;s19;d20;s21;d22;d19s23;s22;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20N4O4 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.22673 |
Area: | 639.418 |
Solvation: | -9.75873 |
Coulombic: | -50.1597 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 368.387 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 3.06 |
LogP (Chemaxon): | 2.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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