ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7717796

Chemical ID:

7717796

Name [?]:

None

SMILES [?]:

Cc1c(nnn1c2ccccc2)C(=O)Nc3ccc(cc3)Cl

InChi [?]:

InChI=1/C16H13ClN4O/c1-11-15(16(22)18-13-9-7-12(17)8-10-13)19-20-21(11)14-5-3-2-4-6-14/h2-10H,1H3,(H,18,22)

InChi Info:

AuxInfo=1/1/N:1,10,9,11,8,12,18,20,17,21,2,19,16,7,3,13,22,15,4,5,6,14/E:(3,4)(5,6)(7,8)(9,10)/rA:22nCCCNNNCCCCCCCONCCCCCCCl/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s9;d10;d7s11;s3;d13;s13;s15;s16;d17;s18;d19;d16s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₃ClN₄O
All Atoms:	35
Heavy Atoms:	22
Chiral Atoms:	None

ZAP Information [?]

Total:	10.7204
Area:	507.441
Solvation:	-1.96562
Coulombic:	-28.5196

Bond Count [?]

All:	24
Single:	15
Double:	9
Rotors:	4
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	3.31
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