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Chemical ID: 5603131
Chemical ID:
5603131
Name [?]:
N-[5-[(3-nitrophenyl)methyleneaminocarbamoyl]pentyl]benzamide
SMILES [?]:
c1ccc(cc1)C(=O)NCCCCCC(=O)NN=Cc2cccc(c2)[N+](=O)[O-]
InChi [?]:
InChI=1/C20H22N4O4/c25-19(23-22-15-16-8-7-11-18(14-16)24(27)28)12-5-2-6-13-21-20(26)17-9-3-1-4-10-17/h1,3-4,7-11,14-15H,2,5-6,12-13H2,(H,21,26)(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,12,2,6,13,11,22,21,3,5,23,14,10,25,19,20,4,24,15,7,9,18,17,26,16,8,27,28/E:(3,4)(9,10)(27,28)/CRV:24.5/rA:28nCCCCCCCONCCCCCCONNCCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;s11;s12;s13;s14;d15;s15;s17;w18;s19;s20;d21;s22;d23;d20s24;s24;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22N4O4 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.41796 |
Area: | 662.67 |
Solvation: | -10.1488 |
Coulombic: | -52.125 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 382.413 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 4.17 |
LogP (Chemaxon): | 3.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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