ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4670165

Chemical ID:

4670165

Name [?]:

4-benzotriazol-1-yl-1-(2-furyl)but-2-yn-1-ol

SMILES [?]:

c1ccc2c(c1)nnn2CC#CC(c3ccco3)O

InChi [?]:

InChI=1/C14H11N3O2/c18-13(14-8-4-10-19-14)7-3-9-17-12-6-2-1-5-11(12)15-16-17/h1-2,4-6,8,10,13,18H,9H2

InChi Info:

AuxInfo=1/0/N:1,2,11,16,6,3,12,15,10,17,5,4,13,14,7,8,9,19,18/rA:19cCCCCCCNNNCCCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s9;s10;t11;s12;s13;d14;s15;d16;s14s17;s13;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₁N₃O₂
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	1

ZAP Information [?]

Total:	7.66824
Area:	464.167
Solvation:	-3.93593
Coulombic:	-30.2265

Bond Count [?]

All:	21
Single:	14
Double:	6
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	253.256
H-Bond Donors:	1
H-Bond Acceptors:	1
XLogP:	0.83
LogP (Chemaxon):	2.13

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value