ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7450618

Chemical ID:

7450618

Name [?]:

methyl 3-amino-9,9-dimethyl-8-oxa-2,5-diazabicyclo[4.4.0]deca-1,3,5-triene-4-carboxylate

SMILES [?]:

CC1(Cc2c(nc(c(n2)N)C(=O)OC)CO1)C

InChi [?]:

InChI=1/C11H15N3O3/c1-11(2)4-6-7(5-17-11)13-8(9(12)14-6)10(15)16-3/h4-5H2,1-3H3,(H2,12,14)

InChi Info:

AuxInfo=1/1/N:1,17,14,3,15,4,5,7,8,11,2,10,6,9,12,13,16/E:(1,2)/rA:17nCCCCCNCCNNCOOCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s7;d11;s11;s13;s5;s2s15;s2;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₅N₃O₃
All Atoms:	32
Heavy Atoms:	17
Chiral Atoms:	None

ZAP Information [?]

Total:	7.0952
Area:	402.539
Solvation:	-2.96828
Coulombic:	-56.0055

Bond Count [?]

All:	18
Single:	14
Double:	4
Rotors:	2
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	0.98
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