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Chemical ID: 5980271

Chemical ID:

5980271

Name [?]:

5-ethyl-8-methyl-9-phenyl-N-propyl-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tetraene-4-carboxamide

SMILES [?]:

CCCNC(=O)c1cnc2c(c(nn2c1CC)C)c3ccccc3

InChi [?]:

InChI=1/C19H22N4O/c1-4-11-20-19(24)15-12-21-18-17(14-9-7-6-8-10-14)13(3)22-23(18)16(15)5-2/h6-10,12H,4-5,11H2,1-3H3,(H,20,24)

InChi Info:

AuxInfo=1/1/N:1,17,18,2,16,22,21,23,20,24,3,8,12,19,7,15,11,10,5,4,9,13,14,6/E:(7,8)(9,10)/rA:24nCCCNCOCCNCCCNNCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s5;s7;d8;s9;d10;s11;d12;s10s13;d7s14;s15;s16;s12;s11;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₂N₄O
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	11.2047
Area:	547.843
Solvation:	-2.49134
Coulombic:	-33.2499

Bond Count [?]

All:	26
Single:	18
Double:	8
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	322.404
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	2.91
LogP (Chemaxon):	2.97

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