ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5786862

Chemical ID:

5786862

Name [?]:

4-[1-(cyclopropylmethyl)benzoimidazol-2-yl]-1,2,5-oxadiazol-3-amine

SMILES [?]:

c1ccc2c(c1)nc(n2CC3CC3)c4c(non4)N

InChi [?]:

InChI=1/C13H13N5O/c14-12-11(16-19-17-12)13-15-9-3-1-2-4-10(9)18(13)7-8-5-6-8/h1-4,8H,5-7H2,(H2,14,17)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,12,13,10,11,5,4,14,15,8,19,7,18,16,9,17/E:(5,6)/rA:19nCCCCCCNCNCCCCCCNONN/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s9;s10;s11;s11s12;s8;s14;d15;s16;d14s17;s15;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₃N₅O
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	9.31794
Area:	430.653
Solvation:	-1.44838
Coulombic:	-34.4672

Bond Count [?]

All:	22
Single:	16
Double:	6
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	255.275
H-Bond Donors:	2
H-Bond Acceptors:	1
XLogP:	2.83
LogP (Chemaxon):	2.94

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value