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Chemical ID: 7088912

Chemical ID:

7088912

Name [?]:

3-[8-(3,4-dimethoxyphenyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-yl]prop-2-enoic acid

SMILES [?]:

COc1ccc(cc1OC)c2c(n3ccccc3n2)C=CC(=O)O

InChi [?]:

InChI=1/C18H16N2O4/c1-23-14-8-6-12(11-15(14)24-2)18-13(7-9-17(21)22)20-10-4-3-5-16(20)19-18/h3-11H,1-2H3,(H,21,22)

InChi Info:

AuxInfo=1/1/N:1,10,16,15,17,5,20,4,21,14,7,6,12,3,8,18,22,11,19,13,23,24,2,9/E:(21,22)/rA:24nCOCCCCCCOCCCNCCCCCNCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s12;s13;d14;s15;d16;s13s17;s11d18;s12;w20;s21;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₆N₂O₄
All Atoms:	40
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	7.10047
Area:	519.731
Solvation:	-5.89282
Coulombic:	-52.4326

Bond Count [?]

All:	26
Single:	17
Double:	9
Rotors:	5
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	324.331
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	2.4
LogP (Chemaxon):	2.26

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