ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4731929

Chemical ID:

4731929

Name [?]:

ethyl (2-bromo-3-phenyl-prop-2-enylidene)aminoaminoformate

SMILES [?]:

CCOC(=O)NN=CC(=Cc1ccccc1)Br

InChi [?]:

InChI=1/C12H13BrN2O2/c1-2-17-12(16)15-14-9-11(13)8-10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H,15,16)

InChi Info:

AuxInfo=1/1/N:1,2,14,13,15,12,16,10,8,11,9,4,17,7,6,5,3/E:(4,5)(6,7)/rA:17nCCOCONNCCCCCCCCCBr/rB:s1;s2;s3;d4;s4;s6;w7;s8;w9;s10;s11;d12;s13;d14;d11s15;s9;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₃BrN₂O₂
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	8.97698
Area:	448.736
Solvation:	-2.24143
Coulombic:	-33.7512

Bond Count [?]

All:	17
Single:	11
Double:	6
Rotors:	6
Chiral:	2
Rigid Segments:	5

Chemical Properties

Molecular Weight:	297.148
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.86
LogP (Chemaxon):	3.23

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