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Chemical ID: 5930137

Cc1cccn2c1nc(c2NCc3ccccc3)c4ccccc4OC(=O)COc5ccccc5

Chemical ID:

5930137

Name [?]:

[2-(9-benzylamino-5-methyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)phenyl] 2-phenoxyacetate

SMILES [?]:

Cc1cccn2c1nc(c2NCc3ccccc3)c4ccccc4OC(=O)COc5ccccc5

InChi [?]:

InChI=1/C29H25N3O3/c1-21-11-10-18-32-28(21)31-27(29(32)30-19-22-12-4-2-5-13-22)24-16-8-9-17-25(24)35-26(33)20-34-23-14-6-3-7-15-23/h2-18,30H,19-20H2,1H3

InChi Info:

AuxInfo=1/0/N:1,16,33,15,17,32,34,21,22,4,3,14,18,31,35,20,23,5,12,28,2,13,30,19,24,26,9,7,10,11,8,6,27,29,25/E:(4,5)(6,7)(12,13)(14,15)/rA:35nCCCCCNCNCCNCCCCCCCCCCCCCOCOCOCCCCCC/rB:s1;d2;s3;d4;s5;s2s6;d7;s8;s6d9;s10;s11;s12;s13;d14;s15;d16;d13s17;s9;s19;d20;s21;d22;d19s23;s24;s25;d26;s26;s28;s29;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₂₅N₃O₃
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	12.8889
Area:	699.048
Solvation:	-4.58731
Coulombic:	-53.9267

Bond Count [?]

All:	39
Single:	25
Double:	14
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	463.527
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.85
LogP (Chemaxon):	6.19

Name Annotations

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

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