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Chemical ID: 6635425
Chemical ID:
6635425
Name [?]:
methoxy-bis(3-methyl-4-nitro-phenoxy)-thioxo-phosphorane
SMILES [?]:
Cc1cc(ccc1[N+](=O)[O-])OP(=S)(OC)Oc2ccc(c(c2)C)[N+](=O)[O-]
InChi [?]:
InChI=1/C15H15N2O7PS/c1-10-8-12(4-6-14(10)16(18)19)23-25(26,22-3)24-13-5-7-15(17(20)21)11(2)9-13/h4-9H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,23,15,5,18,6,19,3,22,2,21,4,17,7,20,8,24,9,10,25,26,14,11,16,12,13/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19,20,21)(23,24)/CRV:16.5,17.5/rA:26nCCCCCCCN+OO-OPSOCOCCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s4;s11;d12;s12;s14;s12;s16;s17;d18;s19;d20;d17s21;s21;s20;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H15N2O7PS |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -0.025563 |
Area: | 556.496 |
Solvation: | -13.938 |
Coulombic: | -48.6974 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 398.329 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 9 |
XLogP: | 5.08 |
LogP (Chemaxon): | 4.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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