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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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Experimental Annotations
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Descriptor Annotations
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