ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6429034

Chemical ID:

6429034

Name [?]:

1-benzylindazol-3-ol

SMILES [?]:

c1ccc(cc1)Cn2c3ccccc3c(n2)O

InChi [?]:

InChI=1/C14H12N2O/c17-14-12-8-4-5-9-13(12)16(15-14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,17)

InChi Info:

AuxInfo=1/1/N:1,2,6,12,11,3,5,13,10,7,4,14,9,15,16,8,17/E:(2,3)(6,7)/rA:17nCCCCCCCNCCCCCCCNO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s14;s8d15;s15;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₂N₂O
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	7.61155
Area:	400.234
Solvation:	-2.39431
Coulombic:	-25.1347

Bond Count [?]

All:	19
Single:	12
Double:	7
Rotors:	2
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	224.258
H-Bond Donors:	1
H-Bond Acceptors:	1
XLogP:	3.58
LogP (Chemaxon):	3.91

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