ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7411032

Chemical ID:

7411032

Name [?]:

None

SMILES [?]:

CC1CC2=C(C(Nc3ccccc3N2)c4ccccc4)C(=O)C1

InChi [?]:

InChI=1/C20H20N2O/c1-13-11-17-19(18(23)12-13)20(14-7-3-2-4-8-14)22-16-10-6-5-9-15(16)21-17/h2-10,13,20-22H,11-12H2,1H3

InChi Info:

AuxInfo=1/0/N:1,18,17,19,11,10,16,20,12,9,3,23,2,15,13,8,4,21,5,6,14,7,22/E:(3,4)(7,8)/rA:23cCCCCCCNCCCCCCNCCCCCCCOC/rB:s1;s2;s3;d4;s5;s6;s7;s8;d9;s10;d11;d8s12;s4s13;s6;s15;d16;s17;d18;d15s19;s5;d21;s2s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₀N₂O
All Atoms:	43
Heavy Atoms:	23
Chiral Atoms:	2

ZAP Information [?]

Total:	9.71579
Area:	476.292
Solvation:	-2.19151
Coulombic:	-32.6822

Bond Count [?]

All:	26
Single:	18
Double:	8
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	304.386
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	3.48
LogP (Chemaxon):	3.27

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