ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7711074

Chemical ID:

7711074

Name [?]:

None

SMILES [?]:

c1ccc(cc1)C=Cc2nn3c(nnc3s2)c4cccc(c4)F

InChi [?]:

InChI=1/C17H11FN4S/c18-14-8-4-7-13(11-14)16-19-20-17-22(16)21-15(23-17)10-9-12-5-2-1-3-6-12/h1-11H

InChi Info:

AuxInfo=1/0/N:1,2,6,19,3,5,18,20,7,8,22,4,17,21,9,12,15,23,13,14,10,11,16/E:(2,3)(5,6)/rA:23nCCCCCCCCCNNCNNCSCCCCCCF/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;d9;s10;s11;d12;s13;s11d14;s9s15;s12;s17;d18;s19;d20;d17s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₁FN₄S
All Atoms:	34
Heavy Atoms:	23
Chiral Atoms:	None

ZAP Information [?]

Total:	10.838
Area:	521.196
Solvation:	-2.19185
Coulombic:	-19.152

Bond Count [?]

All:	26
Single:	16
Double:	10
Rotors:	3
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	5.46
LogP (Chemaxon):	None

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