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Chemical ID: 3863108
Chemical ID:
3863108
Name [?]:
8-(2,3-dimethoxyphenyl)-5-methyl-N-(tetrahydrofuran-2-ylmethyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine
SMILES [?]:
Cc1cccn2c1nc(c2NCC3CCCO3)c4cccc(c4OC)OC
InChi [?]:
InChI=1/C21H25N3O3/c1-14-7-5-11-24-20(14)23-18(21(24)22-13-15-8-6-12-27-15)16-9-4-10-17(25-2)19(16)26-3/h4-5,7,9-11,15,22H,6,8,12-13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,27,25,20,4,15,3,14,19,21,5,16,12,2,13,18,22,9,23,7,10,11,8,6,26,24,17/rA:27cCCCCCNCNCCNCCCCCOCCCCCCOCOC/rB:s1;d2;s3;d4;s5;s2s6;d7;s8;s6d9;s10;s11;s12;s13;s14;s15;s13s16;s9;s18;d19;s20;d21;d18s22;s23;s24;s22;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25N3O3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.3794 |
Area: | 564.333 |
Solvation: | -6.72892 |
Coulombic: | -45.3382 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 367.442 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.14 |
LogP (Chemaxon): | 3.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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