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Chemical ID: 5930168
Chemical ID:
5930168
Name [?]:
[4-(9-cyclohexylamino-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)phenyl] cyclopropanecarboxylate
SMILES [?]:
c1ccn2c(c1)nc(c2NC3CCCCC3)c4ccc(cc4)OC(=O)C5CC5
InChi [?]:
InChI=1/C23H25N3O2/c27-23(17-9-10-17)28-19-13-11-16(12-14-19)21-22(24-18-6-2-1-3-7-18)26-15-5-4-8-20(26)25-21/h4-5,8,11-15,17-18,24H,1-3,6-7,9-10H2
InChi Info:
AuxInfo=1/0/N:14,13,15,1,2,12,16,6,27,28,18,22,19,21,3,17,26,11,20,5,8,9,24,10,7,4,25,23/E:(2,3)(6,7)(9,10)(11,12)(13,14)/rA:28nCCCNCCNCCNCCCCCCCCCCCCOCOCCC/rB:s1;d2;s3;s4;d1s5;d5;s7;s4d8;s9;s10;s11;s12;s13;s14;s11s15;s8;s17;d18;s19;d20;d17s21;s20;s23;d24;s24;s26;s26s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H25N3O2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2883 |
Area: | 595.072 |
Solvation: | -2.58846 |
Coulombic: | -43.6136 |
Bond Count [?]
All: | 32 |
Single: | 24 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 375.464 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.9 |
LogP (Chemaxon): | 4.71 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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