ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7725137

Chemical ID:

7725137

Name [?]:

None

SMILES [?]:

CC(C(=O)OC)Sc1ccc2nnc(n2n1)c3cccnc3

InChi [?]:

InChI=1/C14H13N5O2S/c1-9(14(20)21-2)22-12-6-5-11-16-17-13(19(11)18-12)10-4-3-7-15-8-10/h3-9H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,6,19,18,10,9,20,22,2,17,11,8,14,3,21,12,13,16,15,4,5,7/rA:22cCCCOOCSCCCCNNCNNCCCCNC/rB:s1;s2;d3;s3;s5;s2;s7;s8;d9;s10;d11;s12;d13;s11s14;d8s15;s14;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₃N₅O₂S
All Atoms:	35
Heavy Atoms:	22
Chiral Atoms:	None

ZAP Information [?]

Total:	9.13977
Area:	488.807
Solvation:	-3.0804
Coulombic:	-34.5662

Bond Count [?]

All:	24
Single:	16
Double:	8
Rotors:	5
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	2.33
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value