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Chemical ID: 6948286
Chemical ID:
6948286
Name [?]:
3,5-dinitro-N-(2-sec-butylphenyl)-benzamide
SMILES [?]:
CCC(C)c1ccccc1NC(=O)c2cc(cc(c2)[N+](=O)[O-])[N+](=O)[O-]
InChi [?]:
InChI=1/C17H17N3O5/c1-3-11(2)15-6-4-5-7-16(15)18-17(21)12-8-13(19(22)23)10-14(9-12)20(24)25/h4-11H,3H2,1-2H3,(H,18,21)
InChi Info:
AuxInfo=1/1/N:1,4,2,7,8,6,9,15,19,17,3,14,16,18,5,10,12,11,23,20,13,24,25,21,22/E:(8,9)(13,14)(19,20)(22,23,24,25)/CRV:19.5,20.5/rA:25cCCCCCCCCCCNCOCCCCCCN+OO-N+OO-/rB:s1;s2;s3;s3;s5;d6;s7;d8;d5s9;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s18;d20;s20;s16;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17N3O5 |
All Atoms: | 42 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -0.558453 |
Area: | 560.611 |
Solvation: | -14.5737 |
Coulombic: | -38.5883 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 343.334 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 4.29 |
LogP (Chemaxon): | 3.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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