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Chemical ID: 5007330
Chemical ID:
5007330
Name [?]:
1,3-bis(4-chlorophenoxy)propan-2-ol
SMILES [?]:
c1cc(ccc1OCC(COc2ccc(cc2)Cl)O)Cl
InChi [?]:
InChI=1/C15H14Cl2O3/c16-11-1-5-14(6-2-11)19-9-13(18)10-20-15-7-3-12(17)4-8-15/h1-8,13,18H,9-10H2
InChi Info:
AuxInfo=1/0/N:2,4,14,16,1,5,13,17,8,10,3,15,9,6,12,20,18,19,7,11/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)(16,17)(19,20)/rA:20nCCCCCCOCCCOCCCCCCClOCl/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s15;s9;s3;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H14Cl2O3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.37641 |
Area: | 526.892 |
Solvation: | -5.79589 |
Coulombic: | -32.6006 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 313.175 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.24 |
LogP (Chemaxon): | 4.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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