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Chemical ID: 4540645
Chemical ID:
4540645
Name [?]:
N-(2-ethyl-6-methyl-phenyl)-2-methyl-3,5-dinitro-benzamide
SMILES [?]:
CCc1cccc(c1NC(=O)c2cc(cc(c2C)[N+](=O)[O-])[N+](=O)[O-])C
InChi [?]:
InChI=1/C17H17N3O5/c1-4-12-7-5-6-10(2)16(12)18-17(21)14-8-13(19(22)23)9-15(11(14)3)20(24)25/h5-9H,4H2,1-3H3,(H,18,21)
InChi Info:
AuxInfo=1/1/N:1,25,18,2,5,6,4,13,15,7,17,3,14,12,16,8,10,9,22,19,11,23,24,20,21/E:(22,23)(24,25)/CRV:19.5,20.5/rA:25nCCCCCCCCNCOCCCCCCCN+OO-N+OO-C/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;s16;d19;s19;s14;d22;s22;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17N3O5 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -0.781026 |
Area: | 530.957 |
Solvation: | -14.0549 |
Coulombic: | -38.3372 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 343.334 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 3.67 |
LogP (Chemaxon): | 3.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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