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Chemical ID: 7088920

Chemical ID:

7088920

Name [?]:

8-(3,4-dimethoxyphenyl)-5-methyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene-9-carbaldehyde

SMILES [?]:

Cc1cccn2c1nc(c2C=O)c3ccc(c(c3)OC)OC

InChi [?]:

InChI=1/C17H16N2O3/c1-11-5-4-8-19-13(10-20)16(18-17(11)19)12-6-7-14(21-2)15(9-12)22-3/h4-10H,1-3H3

InChi Info:

AuxInfo=1/0/N:1,22,20,4,3,14,15,5,18,11,2,13,10,16,17,9,7,8,6,12,21,19/rA:22nCCCCCNCNCCCOCCCCCCOCOC/rB:s1;d2;s3;d4;s5;s2s6;d7;s8;s6d9;s10;d11;s9;s13;d14;s15;d16;d13s17;s17;s19;s16;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₆N₂O₃
All Atoms:	38
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	6.15203
Area:	478.728
Solvation:	-5.81617
Coulombic:	-33.1733

Bond Count [?]

All:	24
Single:	16
Double:	8
Rotors:	4
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	296.321
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.36
LogP (Chemaxon):	2.83

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