Chemical ID: 6697373

COc1cccc(c1)CNc2ccc3nc(c(n3n2)OC)c4ccc(cc4)N
Chemical ID:
6697373
Name [?]:
8-(4-aminophenyl)-7-methoxy-N-[(3-methoxyphenyl)methyl]-5,6,9-triazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-amine
SMILES [?]:
COc1cccc(c1)CNc2ccc3nc(c(n3n2)OC)c4ccc(cc4)N
InChi [?]:
InChI=1/C21H21N5O2/c1-27-17-5-3-4-14(12-17)13-23-18-10-11-19-24-20(21(28-2)26(19)25-18)15-6-8-16(22)9-7-15/h3-12H,13,22H2,1-2H3,(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,21,5,6,4,23,27,24,26,12,13,8,9,7,22,25,3,11,14,16,17,28,10,15,19,18,2,20/E:(6,7)(8,9)/rA:28nCOCCCCCCCNCCCCNCCNNOCCCCCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;s11;d12;s13;d14;s15;d16;s14s17;d11s18;s17;s20;s16;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H21N5O2
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:10.9535
Area:604.892
Solvation:-4.16878
Coulombic:-57.98
Bond Count [?]
All:31
Single:21
Double:10
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:375.424
H-Bond Donors:3
H-Bond Acceptors:4
XLogP:3.6
LogP (Chemaxon):3.71

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Descriptor Annotations

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