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Chemical ID: 4361608

Chemical ID:

4361608

Name [?]:

3-(2-hydroxyethylamino)-9,9-dimethyl-8-oxa-2-azabicyclo[4.4.0]deca-1,3,5-triene-4-carbonitrile

SMILES [?]:

CC1(Cc2c(cc(c(n2)NCCO)C#N)CO1)C

InChi [?]:

InChI=1/C13H17N3O2/c1-13(2)6-11-10(8-18-13)5-9(7-14)12(16-11)15-3-4-17/h5,17H,3-4,6,8H2,1-2H3,(H,15,16)

InChi Info:

AuxInfo=1/1/N:1,18,11,12,6,3,14,16,7,5,4,8,2,15,10,9,13,17/E:(1,2)/rA:18nCCCCCCCCNNCCOCNCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s10;s11;s12;s7;t14;s5;s2s16;s2;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₇N₃O₂
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	6.81665
Area:	439.299
Solvation:	-4.16583
Coulombic:	-44.031

Bond Count [?]

All:	19
Single:	15
Double:	3
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	247.293
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	1.11
LogP (Chemaxon):	0.67

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value