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Chemical ID: 5594953

Chemical ID:

5594953

Name [?]:

2-[(2-chloro-4-fluoro-phenyl)methyl]-2,4-diazaspiro[4.6]undecane-1,3-dione

SMILES [?]:

c1cc(c(cc1F)Cl)CN2C(=O)C3(CCCCCC3)NC2=O

InChi [?]:

InChI=1/C16H18ClFN2O2/c17-13-9-12(18)6-5-11(13)10-20-14(21)16(19-15(20)22)7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,10H2,(H,19,22)

InChi Info:

AuxInfo=1/1/N:16,17,15,18,2,1,14,19,5,9,3,6,4,11,21,13,8,7,20,10,12,22/E:(1,2)(3,4)(7,8)/rA:22nCCCCCCFClCNCOCCCCCCCNCO/rB:s1;d2;s3;d4;d1s5;s6;s4;s3;s9;s10;d11;s11;s13;s14;s15;s16;s17;s13s18;s13;s10s20;d21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₈ClFN₂O₂
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	9.17431
Area:	478.586
Solvation:	-2.79034
Coulombic:	-45.2338

Bond Count [?]

All:	24
Single:	19
Double:	5
Rotors:	2
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	324.777
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.47
LogP (Chemaxon):	3.3

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