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Chemical ID: 4492209
Chemical ID:
4492209
Name [?]:
None
SMILES [?]:
COc1ccc(cc1)CN2C(c3c(=O)c4cc(ccc4oc3C2=O)Cl)c5ccc(c(c5)OC)OCC=C
InChi [?]:
InChI=1/C29H24ClNO6/c1-4-13-36-23-11-7-18(14-24(23)35-3)26-25-27(32)21-15-19(30)8-12-22(21)37-28(25)29(33)31(26)16-17-5-9-20(34-2)10-6-17/h4-12,14-15,26H,1,13,16H2,2-3H3
InChi Info:
AuxInfo=1/0/N:37,1,33,36,5,7,27,18,4,8,28,19,35,31,16,9,6,26,17,3,15,20,29,30,12,11,13,22,23,25,10,14,24,2,32,34,21/E:(5,6)(9,10)/rA:37cCOCCCCCCCNCCCOCCCCCCOCCOClCCCCCCOCOCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s20;d12s21;s10s22;d23;s17;s11;s26;d27;s28;d29;d26s30;s30;s32;s29;s34;s35;d36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H24ClNO6 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.6572 |
Area: | 755.097 |
Solvation: | -8.22021 |
Coulombic: | -58.1318 |
Bond Count [?]
All: | 41 |
Single: | 28 |
Double: | 13 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 517.957 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.84 |
LogP (Chemaxon): | 4.93 |
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.
Chemical Mix | Source | External ID | Descriptor | Value |
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