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Chemical ID: 4689416

Chemical ID:

4689416

Name [?]:

methyl 4-[(3-methoxyphenyl)methyl]-5-oxo-1,4,9-triazabicyclo[4.3.0]nona-6,8-diene-8-carboxylate

SMILES [?]:

COc1cccc(c1)CN2CCn3c(cc(n3)C(=O)OC)C2=O

InChi [?]:

InChI=1/C16H17N3O4/c1-22-12-5-3-4-11(8-12)10-18-6-7-19-14(15(18)20)9-13(17-19)16(21)23-2/h3-5,8-9H,6-7,10H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,21,5,6,4,11,12,8,15,9,7,3,16,14,22,18,17,10,13,23,19,2,20/rA:23nCOCCCCCCCNCCNCCCNCOOCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;s11;s12;s13;d14;s15;s13d16;s16;d18;s18;s20;s10s14;d22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₇N₃O₄
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	8.0342
Area:	513.508
Solvation:	-4.80351
Coulombic:	-49.7975

Bond Count [?]

All:	25
Single:	18
Double:	7
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	315.324
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	1.43
LogP (Chemaxon):	0.52

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