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Chemical ID: 7090279

Chemical ID:

7090279

Name [?]:

8-methyl-3-phenyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene-9-carbaldehyde

SMILES [?]:

Cc1c(n2cc(ccc2n1)c3ccccc3)C=O

InChi [?]:

InChI=1/C15H12N2O/c1-11-14(10-18)17-9-13(7-8-15(17)16-11)12-5-3-2-4-6-12/h2-10H,1H3

InChi Info:

AuxInfo=1/0/N:1,14,13,15,12,16,7,8,5,17,2,11,6,3,9,10,4,18/E:(3,4)(5,6)/rA:18nCCCNCCCCCNCCCCCCCO/rB:s1;d2;s3;s4;d5;s6;d7;s4s8;s2d9;s6;s11;d12;s13;d14;d11s15;s3;d17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₂N₂O
All Atoms:	30
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	7.7163
Area:	415.746
Solvation:	-2.67734
Coulombic:	-19.8842

Bond Count [?]

All:	20
Single:	12
Double:	8
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	236.269
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	2.8
LogP (Chemaxon):	2.64

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