Chemical ID: 5567506

COCc1c(nnn1c2ccc(cc2)Cl)C(=O)O
Chemical ID:
5567506
Name [?]:
1-(4-chlorophenyl)-5-(methoxymethyl)triazole-4-carboxylic acid
SMILES [?]:
COCc1c(nnn1c2ccc(cc2)Cl)C(=O)O
InChi [?]:
InChI=1/C11H10ClN3O3/c1-18-6-9-10(11(16)17)13-14-15(9)8-4-2-7(12)3-5-8/h2-5H,6H2,1H3,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,11,13,10,14,3,12,9,4,5,16,15,6,7,8,17,18,2/E:(2,3)(4,5)(16,17)/rA:18nCOCCCNNNCCCCCCClCOO/rB:s1;s2;s3;d4;s5;d6;s4s7;s8;s9;d10;s11;d12;d9s13;s12;s5;d16;s16;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C11H10ClN3O3
All Atoms:18
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:7.49096
Area:435.364
Solvation:-3.39313
Coulombic:-41.1215
Bond Count [?]
All:19
Single:13
Double:6
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:267.668
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:1.43
LogP (Chemaxon):1.31

Name Annotations

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Descriptor Annotations

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