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Chemical ID: 7020878
Chemical ID:
7020878
Name [?]:
4-nitro-N-[3-[(2-nitrophenyl)methyleneaminocarbamoyl]propyl]benzamide
SMILES [?]:
c1ccc(c(c1)C=NNC(=O)CCCNC(=O)c2ccc(cc2)[N+](=O)[O-])[N+](=O)[O-]
InChi [?]:
InChI=1/C18H17N5O6/c24-17(21-20-12-14-4-1-2-5-16(14)23(28)29)6-3-11-19-18(25)13-7-9-15(10-8-13)22(26)27/h1-2,4-5,7-10,12H,3,6,11H2,(H,19,25)(H,21,24)
InChi Info:
AuxInfo=1/1/N:1,2,13,6,3,12,19,23,20,22,14,7,18,5,21,4,10,16,15,8,9,24,27,11,17,25,26,28,29/E:(7,8)(9,10)(26,27)(28,29)/CRV:22.5,23.5/rA:29nCCCCCCCNNCOCCCNCOCCCCCCN+OO-N+OO-/rB:s1;d2;s3;d4;d1s5;s5;w7;s8;s9;d10;s10;s12;s13;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s21;d24;s24;s4;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17N5O6 |
All Atoms: | 46 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.50279 |
Area: | 665.733 |
Solvation: | -14.1405 |
Coulombic: | -64.1548 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 399.358 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 11 |
XLogP: | 3.22 |
LogP (Chemaxon): | 2.51 |
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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