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Chemical ID: 6692992
Chemical ID:
6692992
Name [?]:
1-diethoxyphosphoryloxy-4-nitro-benzene
SMILES [?]:
CCOP(=O)(OCC)Oc1ccc(cc1)N(=O)=O
InChi [?]:
InChI=1/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,8,2,7,12,14,11,15,13,10,16,17,18,5,3,6,9,4/E:(1,2)(3,4)(5,6)(7,8)(12,13)(15,16)/CRV:11.5/rA:18nCCOPOOCCOCCCCCCNOO/rB:s1;s2;s3;d4;s4;s6;s7;s4;s9;s10;d11;s12;d13;d10s14;s13;d16;d16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H14NO6P |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.47233 |
Area: | 446.193 |
Solvation: | -7.68249 |
Coulombic: | -50.0962 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 275.195 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 1.97 |
LogP (Chemaxon): | 1.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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