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Chemical ID: 3873731
Chemical ID:
3873731
Name [?]:
5-(4-chloro-7-tert-butylamino-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-yl)-2-methoxy-phenol
SMILES [?]:
CC(C)(C)Nc1c(nc2n1cc(cc2)Cl)c3ccc(c(c3)O)OC
InChi [?]:
InChI=1/C18H20ClN3O2/c1-18(2,3)21-17-16(11-5-7-14(24-4)13(23)9-11)20-15-8-6-12(19)10-22(15)17/h5-10,21,23H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,4,24,17,13,18,14,21,11,16,12,20,19,9,7,6,2,15,8,5,10,22,23/E:(1,2,3)/rA:24nCCCCNCCNCNCCCCClCCCCCCOOC/rB:s1;s2;s2;s2;s5;d6;s7;d8;s6s9;s10;d11;s12;s9d13;s12;s7;s16;d17;s18;d19;d16s20;s20;s19;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H20ClN3O2 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.91211 |
Area: | 518.042 |
Solvation: | -4.03895 |
Coulombic: | -47.6091 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 345.823 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 4.43 |
LogP (Chemaxon): | 3.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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