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Chemical ID: 5930218
Chemical ID:
5930218
Name [?]:
ethyl [2-(9-cyclohexylamino-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)phenyl] butanedioate
SMILES [?]:
CCOC(=O)CCC(=O)Oc1ccccc1c2c(n3ccccc3n2)NC4CCCCC4
InChi [?]:
InChI=1/C25H29N3O4/c1-2-31-22(29)15-16-23(30)32-20-13-7-6-12-19(20)24-25(26-18-10-4-3-5-11-18)28-17-9-8-14-21(28)27-24/h6-9,12-14,17-18,26H,2-5,10-11,15-16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,30,29,31,14,13,22,21,28,32,15,12,23,6,7,20,27,16,11,24,4,8,17,18,26,25,19,5,9,3,10/E:(4,5)(10,11)/rA:32nCCOCOCCCOOCCCCCCCCNCCCCCNNCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s8;s10;s11;d12;s13;d14;d11s15;s16;d17;s18;s19;d20;s21;d22;s19s23;s17d24;s18;s26;s27;s28;s29;s30;s27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H29N3O4 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.3108 |
Area: | 675.0 |
Solvation: | -3.56425 |
Coulombic: | -60.5842 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 435.516 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.81 |
LogP (Chemaxon): | 4.19 |
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
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