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Chemical ID: 4513428
Chemical ID:
4513428
Name [?]:
2-benzylamino-5-nitro-N-(4-nitrophenyl)-benzamide
SMILES [?]:
c1ccc(cc1)CNc2ccc(cc2C(=O)Nc3ccc(cc3)[N+](=O)[O-])[N+](=O)[O-]
InChi [?]:
InChI=1/C20H16N4O5/c25-20(22-15-6-8-16(9-7-15)23(26)27)18-12-17(24(28)29)10-11-19(18)21-13-14-4-2-1-3-5-14/h1-12,21H,13H2,(H,22,25)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,19,23,20,22,11,10,13,7,4,18,21,12,14,9,15,8,17,24,27,16,25,26,28,29/E:(2,3)(4,5)(6,7)(8,9)(26,27)(28,29)/CRV:23.5,24.5/rA:29nCCCCCCCNCCCCCCCONCCCCCCN+OO-N+OO-/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s21;d24;s24;s12;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H16N4O5 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.07792 |
Area: | 623.786 |
Solvation: | -13.5167 |
Coulombic: | -56.2741 |
Bond Count [?]
All: | 31 |
Single: | 19 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 392.365 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 9 |
XLogP: | 4.32 |
LogP (Chemaxon): | 5.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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