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Chemical ID: 6760118
Chemical ID:
6760118
Name [?]:
N-bis(2-chlorophenoxy)phosphoryl-1H-pyridin-5-amine
SMILES [?]:
c1ccc(c(c1)OP(=O)(Nc2ccc[nH+]c2)Oc3ccccc3Cl)Cl
InChi [?]:
InChI=1/C17H13Cl2N2O3P/c18-14-7-1-3-9-16(14)23-25(22,21-13-6-5-11-20-12-13)24-17-10-4-2-8-15(17)19/h1-12H,(H,21,22)/p+1
InChi Info:
AuxInfo=1/1/N:2,21,1,20,13,12,3,22,6,19,14,16,11,4,23,5,18,25,24,15,10,9,7,17,8/E:(1,2)(3,4)(7,8)(9,10)(14,15)(16,17)(18,19)(23,24)/rA:25nCCCCCCOPONCCCCN+COCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;s11;d12;s13;d14;d11s15;s8;s17;s18;d19;s20;d21;d18s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14Cl2N2O3P+ |
All Atoms: | 39 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -23.5289 |
Area: | 524.773 |
Solvation: | -36.6482 |
Coulombic: | -31.3978 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 396.184 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.78 |
LogP (Chemaxon): | 3.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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