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Chemical ID: 3865211

Chemical ID:

3865211

Name [?]:

4-(7-cyclopentylamino-4-methyl-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-yl)phenol

SMILES [?]:

Cc1ccc2nc(c(n2c1)NC3CCCC3)c4ccc(cc4)O

InChi [?]:

InChI=1/C19H21N3O/c1-13-6-11-17-21-18(14-7-9-16(23)10-8-14)19(22(17)12-13)20-15-4-2-3-5-15/h6-12,15,20,23H,2-5H2,1H3

InChi Info:

AuxInfo=1/0/N:1,14,15,13,16,3,18,22,19,21,4,10,2,17,12,20,5,7,8,11,6,9,23/E:(2,3)(4,5)(7,8)(9,10)/rA:23nCCCCCNCCNCNCCCCCCCCCCCO/rB:s1;s2;d3;s4;d5;s6;d7;s5s8;d2s9;s8;s11;s12;s13;s14;s12s15;s7;s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₁N₃O
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	10.1701
Area:	502.838
Solvation:	-2.40086
Coulombic:	-41.2057

Bond Count [?]

All:	26
Single:	19
Double:	7
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	307.39
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	4.08
LogP (Chemaxon):	4.31

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