ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5346554

Chemical ID:

5346554

Name [?]:

4,4-dimethyl-6-phenyl-3,5-dihydro-1H-azepin-2-one

SMILES [?]:

CC1(CC(=CNC(=O)C1)c2ccccc2)C

InChi [?]:

InChI=1/C14H17NO/c1-14(2)8-12(10-15-13(16)9-14)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,15,16)

InChi Info:

AuxInfo=1/1/N:1,16,13,12,14,11,15,3,9,5,10,4,7,2,6,8/E:(1,2)(4,5)(6,7)/rA:16nCCCCCNCOCCCCCCCC/rB:s1;s2;s3;d4;s5;s6;d7;s2s7;s4;s10;d11;s12;d13;d10s14;s2;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₇NO
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	8.01109
Area:	388.036
Solvation:	-1.68982
Coulombic:	-22.1773

Bond Count [?]

All:	17
Single:	12
Double:	5
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	215.291
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	2.93
LogP (Chemaxon):	2.42

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