ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7090649

Chemical ID:

7090649

Name [?]:

(8-phenyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-yl)methanamine

SMILES [?]:

c1ccc(cc1)c2c(n3ccccc3n2)CN

InChi [?]:

InChI=1/C14H13N3/c15-10-12-14(11-6-2-1-3-7-11)16-13-8-4-5-9-17(12)13/h1-9H,10,15H2

InChi Info:

AuxInfo=1/0/N:1,2,6,12,11,3,5,13,10,16,4,8,14,7,17,15,9/E:(2,3)(6,7)/rA:17nCCCCCCCCNCCCCCNCN/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;s9;d10;s11;d12;s9s13;s7d14;s8;s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₃N₃
All Atoms:	30
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	7.97113
Area:	399.977
Solvation:	-2.02829
Coulombic:	-25.1391

Bond Count [?]

All:	19
Single:	12
Double:	7
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	223.273
H-Bond Donors:	2
H-Bond Acceptors:	1
XLogP:	2.07
LogP (Chemaxon):	2.31

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