ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5611124

Chemical ID:

5611124

Name [?]:

2-benzylbenzooxazol-5-amine

SMILES [?]:

c1ccc(cc1)Cc2nc3cc(ccc3o2)N

InChi [?]:

InChI=1/C14H12N2O/c15-11-6-7-13-12(9-11)16-14(17-13)8-10-4-2-1-3-5-10/h1-7,9H,8,15H2

InChi Info:

AuxInfo=1/0/N:1,2,6,3,5,13,14,7,11,4,12,10,15,8,17,9,16/E:(2,3)(4,5)/rA:17nCCCCCCCCNCCCCCCON/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s10;d11;s12;d13;d10s14;s8s15;s12;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₂N₂O
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	8.36434
Area:	408.541
Solvation:	-1.84919
Coulombic:	-31.5475

Bond Count [?]

All:	19
Single:	12
Double:	7
Rotors:	2
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	224.258
H-Bond Donors:	2
H-Bond Acceptors:	1
XLogP:	2.15
LogP (Chemaxon):	3.07

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