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Chemical ID: 6697373
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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