ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4257260

Chemical ID:

4257260

Name [?]:

8-benzylidene-4-phenyl-1,3,4,5,6,7-hexahydroquinazolin-2-one

SMILES [?]:

c1ccc(cc1)C=C2CCCC3=C2NC(=O)NC3c4ccccc4

InChi [?]:

InChI=1/C21H20N2O/c24-21-22-19(16-10-5-2-6-11-16)18-13-7-12-17(20(18)23-21)14-15-8-3-1-4-9-15/h1-6,8-11,14,19H,7,12-13H2,(H2,22,23,24)

InChi Info:

AuxInfo=1/1/N:1,22,2,6,21,23,10,3,5,20,24,9,11,7,4,19,8,12,18,13,15,17,14,16/E:(3,4)(5,6)(8,9)(10,11)/rA:24cCCCCCCCCCCCCCNCONCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;s9;s10;s11;s8d12;s13;s14;d15;s15;s12s17;s18;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₀N₂O
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	1

ZAP Information [?]

Total:	10.7896
Area:	512.988
Solvation:	-2.03505
Coulombic:	-38.4368

Bond Count [?]

All:	27
Single:	18
Double:	9
Rotors:	2
Chiral:	1
Rigid Segments:	3

Chemical Properties

Molecular Weight:	316.396
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	3.39
LogP (Chemaxon):	3.52

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