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Chemical ID: 7189695

Chemical ID:

7189695

Name [?]:

ethyl 4-cyclopropyl-2-(difluoromethyl)-1,5,9-triazabicyclo[4.3.0]nona-6,8-diene-7-carboxylate

SMILES [?]:

CCOC(=O)c1cnn2c1NC(CC2C(F)F)C3CC3

InChi [?]:

InChI=1/C13H17F2N3O2/c1-2-20-13(19)8-6-16-18-10(11(14)15)5-9(7-3-4-7)17-12(8)18/h6-7,9-11,17H,2-5H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,19,20,13,7,18,6,12,14,15,10,4,16,17,8,11,9,5,3/E:(3,4)(14,15)/rA:20cCCOCOCCNNCNCCCCFFCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s11;s12;s9s13;s14;s15;s15;s12;s18;s18s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₇F₂N₃O₂
All Atoms:	37
Heavy Atoms:	20
Chiral Atoms:	2

ZAP Information [?]

Total:	7.21398
Area:	457.371
Solvation:	-4.22028
Coulombic:	-44.2636

Bond Count [?]

All:	22
Single:	19
Double:	3
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	285.29
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	2.88
LogP (Chemaxon):	1.36

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value