ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4540158

Chemical ID:

4540158

Name [?]:

4-cyano-N-(2,5-dioxabicyclo[4.4.0]deca-6,8,10-trien-8-ylmethyleneamino)-2-fluoro-benzamide

SMILES [?]:

c1cc2c(cc1C=NNC(=O)c3ccc(cc3F)C#N)OCCO2

InChi [?]:

InChI=1/C17H12FN3O3/c18-14-7-11(9-19)1-3-13(14)17(22)21-20-10-12-2-4-15-16(8-12)24-6-5-23-15/h1-4,7-8,10H,5-6H2,(H,21,22)

InChi Info:

AuxInfo=1/1/N:14,1,13,2,23,22,16,5,19,7,15,6,12,17,3,4,10,18,20,8,9,11,24,21/rA:24nCCCCCCCNNCOCCCCCCFCNOCCO/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;s15;t19;s4;s21;s22;s3s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₂FN₃O₃
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	6.11211
Area:	517.363
Solvation:	-6.82197
Coulombic:	-39.9692

Bond Count [?]

All:	26
Single:	17
Double:	8
Rotors:	4
Chiral:	1
Rigid Segments:	4

Chemical Properties

Molecular Weight:	325.294
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.5
LogP (Chemaxon):	2.51

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