ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7447976

Chemical ID:

7447976

Name [?]:

None

SMILES [?]:

CC1(Cc2c(oc3c2c(ncn3)N)CO1)C

InChi [?]:

InChI=1/C11H13N3O2/c1-11(2)3-6-7(4-15-11)16-10-8(6)9(12)13-5-14-10/h5H,3-4H2,1-2H3,(H2,12,13,14)

InChi Info:

AuxInfo=1/1/N:1,16,3,14,11,4,5,8,9,7,2,13,10,12,15,6/E:(1,2)/rA:16nCCCCCOCCCNCNNCOC/rB:s1;s2;s3;d4;s5;s6;s4s7;d8;s9;d10;d7s11;s9;s5;s2s14;s2;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₃N₃O₂
All Atoms:	29
Heavy Atoms:	16
Chiral Atoms:	None

ZAP Information [?]

Total:	6.14925
Area:	365.8
Solvation:	-2.99576
Coulombic:	-42.7777

Bond Count [?]

All:	18
Single:	14
Double:	4
Rotors:	0
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	0.77
LogP (Chemaxon):	None

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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