ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 3873677

Chemical ID:

3873677

Name [?]:

2-methoxy-4-(7-tert-butylamino-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-yl)-phenol

SMILES [?]:

CC(C)(C)Nc1c(nc2n1cccc2)c3ccc(c(c3)OC)O

InChi [?]:

InChI=1/C18H21N3O2/c1-18(2,3)20-17-16(19-15-7-5-6-10-21(15)17)12-8-9-13(22)14(11-12)23-4/h5-11,20,22H,1-4H3

InChi Info:

AuxInfo=1/0/N:1,3,4,22,13,12,14,16,17,11,20,15,18,19,9,7,6,2,8,5,10,23,21/E:(1,2,3)/rA:23nCCCCNCCNCNCCCCCCCCCCOCO/rB:s1;s2;s2;s2;s5;d6;s7;d8;s6s9;s10;d11;s12;s9d13;s7;s15;d16;s17;d18;d15s19;s19;s21;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₁N₃O₂
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	8.12089
Area:	486.684
Solvation:	-4.0462
Coulombic:	-47.418

Bond Count [?]

All:	25
Single:	18
Double:	7
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	311.378
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	3.89
LogP (Chemaxon):	3.24

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