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Chemical ID: 4922759

Chemical ID:

4922759

Name [?]:

3-benzyl-1,4-diazabicyclo[4.3.0]nonane-2,5-dione

SMILES [?]:

c1ccc(cc1)CC2C(=O)N3CCCC3C(=O)N2

InChi [?]:

InChI=1/C14H16N2O2/c17-13-12-7-4-8-16(12)14(18)11(15-13)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,17)

InChi Info:

AuxInfo=1/1/N:1,2,6,13,3,5,14,12,7,4,8,15,16,9,18,11,17,10/E:(2,3)(5,6)/rA:18cCCCCCCCCCONCCCCCON/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s12;s13;s11s14;s15;d16;s8s16;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₆N₂O₂
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	2

ZAP Information [?]

Total:	7.80797
Area:	417.065
Solvation:	-2.61866
Coulombic:	-39.3112

Bond Count [?]

All:	20
Single:	15
Double:	5
Rotors:	2
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	244.289
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	1.07
LogP (Chemaxon):	0.84

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