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Chemical ID: 7020786
Chemical ID:
7020786
Name [?]:
3-nitro-N-[3-[(2-nitrophenyl)methyleneaminocarbamoyl]propyl]benzamide
SMILES [?]:
c1ccc(c(c1)C=NNC(=O)CCCNC(=O)c2cccc(c2)[N+](=O)[O-])[N+](=O)[O-]
InChi [?]:
InChI=1/C18H17N5O6/c24-17(21-20-12-14-5-1-2-8-16(14)23(28)29)9-4-10-19-18(25)13-6-3-7-15(11-13)22(26)27/h1-3,5-8,11-12H,4,9-10H2,(H,19,25)(H,21,24)
InChi Info:
AuxInfo=1/1/N:1,2,20,13,6,19,21,3,12,14,23,7,18,5,22,4,10,16,15,8,9,24,27,11,17,25,26,28,29/E:(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;s22;d24;s24;s4;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17N5O6 |
All Atoms: | 46 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.41334 |
Area: | 665.665 |
Solvation: | -14.2283 |
Coulombic: | -63.8258 |
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
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Chemical Mix | Source | External ID | Descriptor | Value |
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