2-Cyanoacetamide

Cat. No.: PI107915

Product Details Other Identifiers Computed Properties

CAS	107-91-5
Purity	97%
Molecular Formula	C3H4N2O
Linear Formula	NCCH2C(O)NH2
Molecular Weight	84.08
Molar Refractivity	19.19

Pubchem ID	7898
InChI Key	DGJMPUGMZIKDRO-UHFFFAOYSA-N
MDL Number	MFCD00008024

Hydrogen Bond Donor Count	1.0
Hydrogen Bond Acceptor Count	2.0
Rotatable Bond Count	1
Topological Polar Surface Area	66.88 Å²
Heavy Atom Count	6
Aromatic Heavy Atoms Number	0
Fraction Csp3	0.33
Log Po/w (iLOGP)	0.34
Log Po/w (XLOGP3)	-0.97
Log Po/w (WLOGP)	-0.61
Log Po/w (MLOGP)	-1.36
Log Po/w (SILICOS-IT)	-0.74
Consensus Log Po/w	-0.67
GI Absorption	High
BBB Permeant	No
P-gp Substrate	No
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-7.5 cm/s
Lipinski	0.0
Ghose	None
Veber	0.0
Egan	0.0
Muegge	2.0
Bioavailability Score	0.55
PAINS	0.0 alert
Brenk	0.0 alert
Leadlikeness	1.0
Synthetic Accessibility	1.22

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