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Chemical ID: 5776449
Chemical ID:
5776449
Name [?]:
4-chloro-2-[5-(2-methylbenzooxazol-7-yl)-1H-pyrazol-3-yl]-phenol
SMILES [?]:
Cc1nc2cccc(c2o1)c3cc(n[nH]3)c4cc(ccc4O)Cl
InChi [?]:
InChI=1/C17H12ClN3O2/c1-9-19-13-4-2-3-11(17(13)23-9)14-8-15(21-20-14)12-7-10(18)5-6-16(12)22/h2-8,22H,1H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,6,7,5,19,20,17,12,2,18,8,16,4,11,13,21,9,23,3,15,14,22,10/rA:23nCCNCCCCCCOCCCNNCCCCCCOCl/rB:s1;d2;s3;s4;d5;s6;d7;d4s8;s2s9;s8;d11;s12;d13;s11s14;s13;s16;d17;s18;d19;d16s20;s21;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H12ClN3O2 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.89447 |
Area: | 513.713 |
Solvation: | -3.94837 |
Coulombic: | -38.9863 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 325.749 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 4.24 |
LogP (Chemaxon): | 4.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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