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Chemical ID: 7090648

Chemical ID:

7090648

Name [?]:

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

SMILES [?]:

c1ccc(cc1)c2c(n3ccccc3n2)C=CC(=O)O

InChi [?]:

InChI=1/C16H12N2O2/c19-15(20)10-9-13-16(12-6-2-1-3-7-12)17-14-8-4-5-11-18(13)14/h1-11H,(H,19,20)

InChi Info:

AuxInfo=1/1/N:1,2,6,12,11,3,5,13,16,17,10,4,8,14,18,7,15,9,19,20/E:(2,3)(6,7)(19,20)/rA:20nCCCCCCCCNCCCCCNCCCOO/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;s9;d10;s11;d12;s9s13;s7d14;s8;w16;s17;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₂N₂O₂
All Atoms:	32
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	8.74264
Area:	448.339
Solvation:	-2.46584
Coulombic:	-40.2601

Bond Count [?]

All:	22
Single:	13
Double:	9
Rotors:	3
Chiral:	1
Rigid Segments:	4

Chemical Properties

Molecular Weight:	264.279
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	2.84
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