ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7095125

Chemical ID:

7095125

Name [?]:

methyl 5-[(3-chloro-9-oxo-7-oxa-10-azabicyclo[4.4.0]deca-2,4,11-trien-10-yl)methyl]furan-2-carboxylate

SMILES [?]:

COC(=O)c1ccc(o1)CN2c3cc(ccc3OCC2=O)Cl

InChi [?]:

InChI=1/C15H12ClNO5/c1-20-15(19)13-5-3-10(22-13)7-17-11-6-9(16)2-4-12(11)21-8-14(17)18/h2-6H,7-8H2,1H3

InChi Info:

AuxInfo=1/0/N:1,15,7,16,6,13,10,19,14,8,12,17,5,20,3,22,11,21,4,2,18,9/rA:22nCOCOCCCCOCNCCCCCCOCCOCl/rB:s1;s2;d3;s3;d5;s6;d7;s5s8;s8;s10;s11;s12;d13;s14;d15;d12s16;s17;s18;s11s19;d20;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₂ClNO₅
All Atoms:	34
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	7.47695
Area:	494.729
Solvation:	-4.89127
Coulombic:	-52.1275

Bond Count [?]

All:	24
Single:	17
Double:	7
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	321.712
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	1.77
LogP (Chemaxon):	1.15

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