ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4936881

Chemical ID:

4936881

Name [?]:

3-methyl-6,7-diphenyl-1,3,5-triazabicyclo[3.2.0]hept-6-ene-2,4-dione

SMILES [?]:

Cn1c(=O)n2c(c(n2c1=O)c3ccccc3)c4ccccc4

InChi [?]:

InChI=1/C17H13N3O2/c1-18-16(21)19-14(12-8-4-2-5-9-12)15(20(19)17(18)22)13-10-6-3-7-11-13/h2-11H,1H3

InChi Info:

AuxInfo=1/0/N:1,14,20,13,15,19,21,12,16,18,22,11,17,7,6,9,3,2,8,5,10,4/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(19,20)(21,22)/rA:22nCNCONCCNCOCCCCCCCCCCCC/rB:s1;s2;d3;s3;s5;d6;s5s7;s2s8;d9;s7;s11;d12;s13;d14;d11s15;s6;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₃N₃O₂
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	9.69162
Area:	460.691
Solvation:	-1.82565
Coulombic:	-42.378

Bond Count [?]

All:	25
Single:	16
Double:	9
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	291.304
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	2.93
LogP (Chemaxon):	3.75

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value