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Chemical ID: 7090005

Chemical ID:

7090005

Name [?]:

3-[8-(3-methoxyphenyl)-4-methyl-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-yl]prop-2-enoic acid

SMILES [?]:

Cc1ccc2nc(c(n2c1)C=CC(=O)O)c3cccc(c3)OC

InChi [?]:

InChI=1/C18H16N2O3/c1-12-6-8-16-19-18(13-4-3-5-14(10-13)23-2)15(20(16)11-12)7-9-17(21)22/h3-11H,1-2H3,(H,21,22)

InChi Info:

AuxInfo=1/1/N:1,23,18,17,19,3,11,4,12,21,10,2,16,20,8,5,13,7,6,9,14,15,22/E:(21,22)/rA:23nCCCCCNCCNCCCCOOCCCCCCOC/rB:s1;s2;d3;s4;d5;s6;d7;s5s8;d2s9;s8;w11;s12;d13;s13;s7;s16;d17;s18;d19;d16s20;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₆N₂O₃
All Atoms:	39
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	8.81175
Area:	507.119
Solvation:	-3.86623
Coulombic:	-46.2058

Bond Count [?]

All:	25
Single:	16
Double:	9
Rotors:	4
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	308.331
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	2.9
LogP (Chemaxon):	3.0

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value