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Chemical ID: 4577800
Chemical ID:
4577800
Name [?]:
None
SMILES [?]:
CCOc1ccccc1C2c3c(c4ccccc4[nH]3)CC5N2C(=O)CN(C5=O)Cc6cccc(c6)Cl
InChi [?]:
InChI=1/C29H26ClN3O3/c1-2-36-25-13-6-4-11-21(25)28-27-22(20-10-3-5-12-23(20)31-27)15-24-29(35)32(17-26(34)33(24)28)16-18-8-7-9-19(30)14-18/h3-14,24,28,31H,2,15-17H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,15,7,16,6,32,31,33,14,8,17,5,35,20,29,25,30,34,13,9,12,18,21,4,23,11,10,27,36,19,26,22,24,28,3/rA:36cCCOCCCCCCCCCCCCCCCNCCNCOCNCOCCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s12;s13;d14;s15;d16;d13s17;s11s18;s12;s20;s10s21;s22;d23;s23;s25;s21s26;d27;s26;s29;s30;d31;s32;d33;d30s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H26ClN3O3 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 12.7203 |
Area: | 689.444 |
Solvation: | -4.51584 |
Coulombic: | -54.4851 |
Bond Count [?]
All: | 41 |
Single: | 29 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 499.988 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.61 |
LogP (Chemaxon): | 4.69 |
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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