ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6447959

Chemical ID:

6447959

Name [?]:

ethyl 3,5-dichloro-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene-8-carboxylate

SMILES [?]:

CCOC(=O)c1cn2cc(cc(c2n1)Cl)Cl

InChi [?]:

InChI=1/C10H8Cl2N2O2/c1-2-16-10(15)8-5-14-4-6(11)3-7(12)9(14)13-8/h3-5H,2H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,11,9,7,10,12,6,13,4,16,15,14,8,5,3/rA:16nCCOCOCCNCCCCCNClCl/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s10;d11;s8s12;s6d13;s12;s10;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₀H₈Cl₂N₂O₂
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	8.90637
Area:	436.455
Solvation:	-2.00502
Coulombic:	-32.7307

Bond Count [?]

All:	17
Single:	12
Double:	5
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	259.088
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	2.44
LogP (Chemaxon):	2.67

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