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Chemical ID: 3967837
Chemical ID:
3967837
Name [?]:
1,2,3-trinitrooxypropane
SMILES [?]:
C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]
InChi [?]:
InChI=1/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2
InChi Info:
AuxInfo=1/0/N:1,3,2,13,5,9,14,15,6,7,10,11,12,4,8/E:(1,2)(4,5)(7,8,9,10)(11,12)(13,14)/CRV:4.5,5.5,6.5/rA:15nCCCON+OO-ON+OO-ON+OO-/rB:s1;s2;s3;s4;d5;s5;s2;s8;d9;s9;s1;s12;d13;s13;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C3H5N3O9 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -11.4044 |
Area: | 390.378 |
Solvation: | -21.1639 |
Coulombic: | -30.2262 |
Bond Count [?]
All: | 14 |
Single: | 11 |
Double: | 3 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 227.087 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 12 |
XLogP: | 0.61 |
LogP (Chemaxon): | 1.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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