ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7100069

Chemical ID:

7100069

Name [?]:

8-benzo[1,3]dioxol-5-yl-5-methyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene

SMILES [?]:

Cc1cccn2c1nc(c2)c3ccc4c(c3)OCO4

InChi [?]:

InChI=1/C15H12N2O2/c1-10-3-2-6-17-8-12(16-15(10)17)11-4-5-13-14(7-11)19-9-18-13/h2-8H,9H2,1H3

InChi Info:

AuxInfo=1/0/N:1,4,3,12,13,5,16,10,18,2,11,9,14,15,7,8,6,19,17/rA:19nCCCCCNCNCCCCCCCCOCO/rB:s1;d2;s3;d4;s5;s2s6;d7;s8;s6d9;s9;s11;d12;s13;d14;d11s15;s15;s17;s14s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₂N₂O₂
All Atoms:	31
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	7.50701
Area:	425.519
Solvation:	-3.13096
Coulombic:	-27.8027

Bond Count [?]

All:	22
Single:	15
Double:	7
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	252.268
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	2.84
LogP (Chemaxon):	3.58

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