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Chemical ID: 3873687
Chemical ID:
3873687
Name [?]:
2-methoxy-5-(5-methyl-7-tert-butylamino-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-yl)-phenol
SMILES [?]:
Cc1cccc2n1c(c(n2)c3ccc(c(c3)O)OC)NC(C)(C)C
InChi [?]:
InChI=1/C19H23N3O2/c1-12-7-6-8-16-20-17(18(22(12)16)21-19(2,3)4)13-9-10-15(24-5)14(23)11-13/h6-11,21,23H,1-5H3
InChi Info:
AuxInfo=1/0/N:1,22,23,24,19,4,3,5,12,13,16,2,11,15,14,6,9,8,21,10,20,7,17,18/E:(2,3,4)/rA:24nCCCCCCNCCNCCCCCCOOCNCCCC/rB:s1;d2;s3;d4;s5;s2s6;s7;d8;d6s9;s9;s11;d12;s13;d14;d11s15;s15;s14;s18;s8;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H23N3O2 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.91921 |
Area: | 486.855 |
Solvation: | -4.25217 |
Coulombic: | -47.0511 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 325.405 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 4.13 |
LogP (Chemaxon): | 3.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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