ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7702571

Chemical ID:

7702571

Name [?]:

None

SMILES [?]:

CCOc1ccccc1C=NNC(=O)CNC(=O)c2cccc(c2)Br

InChi [?]:

InChI=1/C18H18BrN3O3/c1-2-25-16-9-4-3-6-14(16)11-21-22-17(23)12-20-18(24)13-7-5-8-15(19)10-13/h3-11H,2,12H2,1H3,(H,20,24)(H,22,23)

InChi Info:

AuxInfo=1/1/N:1,2,7,6,21,8,20,22,5,24,10,15,19,9,23,4,13,17,25,16,11,12,14,18,3/rA:25nCCOCCCCCCCNNCOCNCOCCCCCCBr/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;w10;s11;s12;d13;s13;s15;s16;d17;s17;s19;d20;s21;d22;d19s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₈BrN₃O₃
All Atoms:	43
Heavy Atoms:	25
Chiral Atoms:	None

ZAP Information [?]

Total:	8.62649
Area:	588.21
Solvation:	-6.07877
Coulombic:	-46.9388

Bond Count [?]

All:	26
Single:	17
Double:	9
Rotors:	9
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	4.3
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

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

Chemical Mix	Source	External ID	Descriptor	Value