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Chemical ID: 3865211
Chemical ID:
3865211
Name [?]:
4-(7-cyclopentylamino-4-methyl-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-yl)phenol
SMILES [?]:
Cc1ccc2nc(c(n2c1)NC3CCCC3)c4ccc(cc4)O
InChi [?]:
InChI=1/C19H21N3O/c1-13-6-11-17-21-18(14-7-9-16(23)10-8-14)19(22(17)12-13)20-15-4-2-3-5-15/h6-12,15,20,23H,2-5H2,1H3
InChi Info:
AuxInfo=1/0/N:1,14,15,13,16,3,18,22,19,21,4,10,2,17,12,20,5,7,8,11,6,9,23/E:(2,3)(4,5)(7,8)(9,10)/rA:23nCCCCCNCCNCNCCCCCCCCCCCO/rB:s1;s2;d3;s4;d5;s6;d7;s5s8;d2s9;s8;s11;s12;s13;s14;s12s15;s7;s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H21N3O |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1701 |
Area: | 502.838 |
Solvation: | -2.40086 |
Coulombic: | -41.2057 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 307.39 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 4.08 |
LogP (Chemaxon): | 4.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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