LOTUS: Natural Products Online

Q105034841

[object Object]

Name	N-[2-(2-hydroxyphenyl)ethyl]benzenecarboximidic acid
Wikidata	Q105034841
Mol. formula	C15H15NO2
CAS registry number	-
Mol. weight	241.2857

Representations

Temporary LOTUS id	LTS0018572
Name	N-[2-(2-hydroxyphenyl)ethyl]benzenecarboximidic acid
Canonical SMILES	OC(=NCCc1ccccc1O)c1ccccc1
2D SMILES	OC(=NCCc1ccccc1O)c1ccccc1
IUPAC name	N-[2-(2-hydroxyphenyl)ethyl]benzenecarboximidic acid
InChI	InChI=1S/C15H15NO2/c17-14-9-5-4-6-12(14)10-11-16-15(18)13-7-2-1-3-8-13/h1-9,17H,10-11H2,(H,16,18)
InChIKey	HWVAIZCHQYVMNS-UHFFFAOYSA-N
Deep SMILES	could not be computed
Murcko Framework	N(=Cc1ccccc1)CCc2ccccc2

Organism taxonomy

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Oxytropis	Oxytropis muricata

Chemical ontology

Pathway	Superclass	Class
Shikimates and Phenylpropanoids\|Shikimates and Phenylpropanoids	Flavonoids\|	Chalcones\|

Molecular Properties

Total atom number	33
Heavy atom number	18
Bond count	19
Number of carbons	15
Minimal number of rings	2
Maximal number of rings	2

Molecular Descriptors

NP-likeness score	1
Alogp	2.99
Alogp2	8.93
Apol	39.1059
Bpol	17.7181
EccentricConnectivityIndexDescriptor	330
FmfDescriptor	0.8889
Fsp3	0.1333
FragmentComplexityDescriptor	850.03
PetitjeanNumber	0.4545
LipinskiRuleOf5Failures	0
WienerPathNumber	705
Xlogp	3.307
ZagrebIndex	86
TopoPSA	52.82