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Chemical ID: 4703091

Chemical ID:

4703091

Name [?]:

ethyl 4-chloro-8-phenyl-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraene-7-carboxylate

SMILES [?]:

CCOC(=O)c1c(nc2n1cc(cc2)Cl)c3ccccc3

InChi [?]:

InChI=1/C16H13ClN2O2/c1-2-21-16(20)15-14(11-6-4-3-5-7-11)18-13-9-8-12(17)10-19(13)15/h3-10H,2H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,19,18,20,17,21,13,14,11,16,12,9,7,6,4,15,8,10,5,3/E:(4,5)(6,7)/rA:21nCCOCOCCNCNCCCCClCCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;d8;s6s9;s10;d11;s12;s9d13;s12;s7;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₃ClN₂O₂
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	10.3563
Area:	483.133
Solvation:	-1.72197
Coulombic:	-34.8703

Bond Count [?]

All:	23
Single:	15
Double:	8
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	300.739
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	3.85
LogP (Chemaxon):	3.6

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