ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7379328

Chemical ID:

7379328

Name [?]:

8-amino-10-oxo-11-phenyl-bicyclo[5.4.0]undeca-6,8-diene-9-carbonitrile

SMILES [?]:

c1ccc(cc1)C2C3CCCCC=C3C(=C(C2=O)C#N)N

InChi [?]:

InChI=1/C18H18N2O/c19-11-15-17(20)14-10-6-2-5-9-13(14)16(18(15)21)12-7-3-1-4-8-12/h1,3-4,7-8,10,13,16H,2,5-6,9,20H2

InChi Info:

AuxInfo=1/0/N:1,11,2,6,10,12,3,5,9,13,19,4,8,14,16,7,15,17,20,21,18/E:(3,4)(7,8)/rA:21cCCCCCCCCCCCCCCCCCOCNN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s12;s8d13;s14;d15;s7s16;d17;s16;t19;s15;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₈N₂O
All Atoms:	39
Heavy Atoms:	21
Chiral Atoms:	2

ZAP Information [?]

Total:	8.97622
Area:	459.979
Solvation:	-2.52325
Coulombic:	-29.5602

Bond Count [?]

All:	23
Single:	16
Double:	6
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	278.348
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	3.09
LogP (Chemaxon):	2.98

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