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Chemical ID: 4485290

Chemical ID:

4485290

Name [?]:

5-[(4-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole

SMILES [?]:

COc1ccc(cc1OC)c2nc(on2)Cc3ccc(cc3)Cl

InChi [?]:

InChI=1/C17H15ClN2O3/c1-21-14-8-5-12(10-15(14)22-2)17-19-16(23-20-17)9-11-3-6-13(18)7-4-11/h3-8,10H,9H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,10,18,22,5,19,21,4,16,7,17,6,20,3,8,13,11,23,12,15,2,9,14/E:(3,4)(6,7)/rA:23nCOCCCCCCOCCNCONCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;d12;s13;d11s14;s13;s16;s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₅ClN₂O₃
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	8.52297
Area:	541.985
Solvation:	-5.02665
Coulombic:	-27.0937

Bond Count [?]

All:	25
Single:	17
Double:	8
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	330.765
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	4.1
LogP (Chemaxon):	3.92

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value