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Chemical ID: 6848076
Chemical ID:
6848076
Name [?]:
[(4-azaniumyl-4-methoxycarbonyl-butyl)amino-nitroamino-methylene]ammonium
SMILES [?]:
COC(=O)C(CCCNC(=[NH2+])N[N+](=O)[O-])[NH3+]
InChi [?]:
InChI=1/C7H15N5O4/c1-16-6(13)5(8)3-2-4-10-7(9)11-12(14)15/h5H,2-4,8H2,1H3,(H3,9,10,11)/p+2
InChi Info:
AuxInfo=1/1/N:1,7,6,8,5,3,10,16,11,9,12,13,4,14,15,2/E:(14,15)/CRV:12.5/rA:16cCOCOCCCCNCN+NN+OO-N+/rB:s1;s2;d3;s3;s5;s6;s7;s8;s9;d10;s10;s12;d13;s13;s5;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H17N5O4+2 |
All Atoms: | 33 |
Heavy Atoms: | 16 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -106.775 |
Area: | 439.712 |
Solvation: | -117.768 |
Coulombic: | 37.6461 |
Bond Count [?]
All: | 15 |
Single: | 12 |
Double: | 3 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 235.241 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 9 |
XLogP: | -0.39 |
LogP (Chemaxon): | -1.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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