ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6721827

Chemical ID:

6721827

Name [?]:

N-cyclopropyl-4-(8-methyl-4-oxo-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-5-yl)-butanamide

SMILES [?]:

Cc1ccc2c(c1)N(C(=O)CO2)CCCC(=O)NC3CC3

InChi [?]:

InChI=1/C16H20N2O3/c1-11-4-7-14-13(9-11)18(16(20)10-21-14)8-2-3-15(19)17-12-5-6-12/h4,7,9,12H,2-3,5-6,8,10H2,1H3,(H,17,19)

InChi Info:

AuxInfo=1/1/N:1,14,15,3,20,21,4,13,7,11,2,19,6,5,16,9,18,8,17,10,12/E:(5,6)/rA:21nCCCCCCCNCOCOCCCCONCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s5s11;s8;s13;s14;s15;d16;s16;s18;s19;s19s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₀N₂O₃
All Atoms:	41
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	8.77895
Area:	506.816
Solvation:	-3.89145
Coulombic:	-44.4416

Bond Count [?]

All:	23
Single:	18
Double:	5
Rotors:	6
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	288.342
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	1.46
LogP (Chemaxon):	0.82

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value