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Chemical ID: 6550728
Chemical ID:
6550728
Name [?]:
4-nitro-N-[1-[(3-nitrophenyl)methyleneaminocarbamoyl]ethyl]benzamide
SMILES [?]:
CC(C(=O)NN=Cc1cccc(c1)[N+](=O)[O-])NC(=O)c2ccc(cc2)[N+](=O)[O-]
InChi [?]:
InChI=1/C17H15N5O6/c1-11(19-17(24)13-5-7-14(8-6-13)21(25)26)16(23)20-18-10-12-3-2-4-15(9-12)22(27)28/h2-11H,1H3,(H,19,24)(H,20,23)
InChi Info:
AuxInfo=1/1/N:1,10,9,11,21,25,22,24,13,7,2,8,20,23,12,3,18,6,17,5,26,14,4,19,27,28,15,16/E:(5,6)(7,8)(25,26)(27,28)/CRV:21.5,22.5/rA:28cCCCONNCCCCCCCN+OO-NCOCCCCCCN+OO-/rB:s1;s2;d3;s3;s5;w6;s7;s8;d9;s10;d11;d8s12;s12;d14;s14;s2;s17;d18;s18;s20;d21;s22;d23;d20s24;s23;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15N5O6 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 0.126306 |
Area: | 618.86 |
Solvation: | -15.3452 |
Coulombic: | -62.673 |
Bond Count [?]
All: | 29 |
Single: | 18 |
Double: | 11 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 385.331 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 11 |
XLogP: | 3.23 |
LogP (Chemaxon): | 2.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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