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Chemical ID: 3871004

Chemical ID:

3871004

Name [?]:

ethyl 2-[(4-chloro-8-phenyl-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-yl)amino]acetate

SMILES [?]:

CCOC(=O)CNc1c(nc2n1cc(cc2)Cl)c3ccccc3

InChi [?]:

InChI=1/C17H16ClN3O2/c1-2-23-15(22)10-19-17-16(12-6-4-3-5-7-12)20-14-9-8-13(18)11-21(14)17/h3-9,11,19H,2,10H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,21,20,22,19,23,15,16,6,13,18,14,11,4,9,8,17,7,10,12,5,3/E:(4,5)(6,7)/rA:23nCCOCOCNCCNCNCCCCClCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;s8s11;s12;d13;s14;s11d15;s14;s9;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₆ClN₃O₂
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	10.4033
Area:	535.9
Solvation:	-2.99417
Coulombic:	-43.7957

Bond Count [?]

All:	25
Single:	17
Double:	8
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	329.781
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.75
LogP (Chemaxon):	3.37

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