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Chemical ID: 4271863
Chemical ID:
4271863
Name [?]:
2-(2-chloro-6-phenyl-pyrimidin-4-yl)phenol
SMILES [?]:
c1ccc(cc1)c2cc(nc(n2)Cl)c3ccccc3O
InChi [?]:
InChI=1/C16H11ClN2O/c17-16-18-13(11-6-2-1-3-7-11)10-14(19-16)12-8-4-5-9-15(12)20/h1-10,20H
InChi Info:
AuxInfo=1/0/N:1,2,6,16,17,3,5,15,18,8,4,14,7,9,19,11,13,12,10,20/E:(2,3)(6,7)/rA:20nCCCCCCCCCNCNClCCCCCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;d7s11;s11;s9;s14;d15;s16;d17;d14s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H11ClN2O |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.2605 |
Area: | 468.778 |
Solvation: | -2.45895 |
Coulombic: | -31.249 |
Bond Count [?]
All: | 22 |
Single: | 13 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 282.724 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 4.09 |
LogP (Chemaxon): | 4.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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