ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7725111

Chemical ID:

7725111

Name [?]:

None

SMILES [?]:

c1cc(cnc1)c2nnc3n2nc(cc3)SCc4ccc(cc4)F

InChi [?]:

InChI=1/C17H12FN5S/c18-14-5-3-12(4-6-14)11-24-16-8-7-15-20-21-17(23(15)22-16)13-2-1-9-19-10-13/h1-10H,11H2

InChi Info:

AuxInfo=1/0/N:1,2,19,23,20,22,15,14,6,4,17,18,3,21,10,13,7,24,5,9,8,12,11,16/E:(3,4)(5,6)/rA:24nCCCCNCCNNCNNCCCSCCCCCCCF/rB:s1;d2;s3;d4;d1s5;s3;d7;s8;d9;s7s10;s11;d12;s13;s10d14;s13;s16;s17;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₂FN₅S
All Atoms:	36
Heavy Atoms:	24
Chiral Atoms:	None

ZAP Information [?]

Total:	9.97397
Area:	521.415
Solvation:	-3.06141
Coulombic:	-21.3163

Bond Count [?]

All:	27
Single:	17
Double:	10
Rotors:	4
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	4.21
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