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Chemical ID: 6639175
Chemical ID:
6639175
Name [?]:
N-(2-hydroxyethyl)-3,5-dinitro-benzamide
SMILES [?]:
c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)NCCO
InChi [?]:
InChI=1/C9H9N3O6/c13-2-1-10-9(14)6-3-7(11(15)16)5-8(4-6)12(17)18/h3-5,13H,1-2H2,(H,10,14)
InChi Info:
AuxInfo=1/1/N:16,17,1,3,5,2,6,4,13,15,7,10,18,14,8,9,11,12/E:(3,4)(7,8)(11,12)(15,16,17,18)/CRV:11.5,12.5/rA:18nCCCCCCN+OO-N+OO-CONCCO/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s4;d10;s10;s2;d13;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H9N3O6 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -4.2885 |
Area: | 446.196 |
Solvation: | -15.4434 |
Coulombic: | -53.4873 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 255.184 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 9 |
XLogP: | 0.26 |
LogP (Chemaxon): | 0.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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