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Chemical ID: 4569221
Chemical ID:
4569221
Name [?]:
None
SMILES [?]:
c1ccc(cc1)CCC2c3c(c4ccccc4[nH]3)CC5N2C(=O)CN(C5=O)Cc6ccccc6Cl
InChi [?]:
InChI=1/C29H26ClN3O2/c30-23-12-6-4-10-20(23)17-32-18-27(34)33-25(15-14-19-8-2-1-3-9-19)28-22(16-26(33)29(32)35)21-11-5-7-13-24(21)31-28/h1-13,25-26,31H,14-18H2
InChi Info:
AuxInfo=1/0/N:1,2,6,31,14,32,15,3,5,30,13,33,16,7,8,19,28,24,4,29,12,11,34,17,9,20,22,10,26,35,18,25,21,23,27/E:(2,3)(8,9)/rA:35cCCCCCCCCCCCCCCCCCNCCNCOCNCOCCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;s12;d13;s14;d15;d12s16;s10s17;s11;s19;s9s20;s21;d22;s22;s24;s20s25;d26;s25;s28;s29;d30;s31;d32;d29s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H26ClN3O2 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 13.1966 |
Area: | 663.827 |
Solvation: | -3.39904 |
Coulombic: | -48.6542 |
Bond Count [?]
All: | 40 |
Single: | 28 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 483.988 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.03 |
LogP (Chemaxon): | 5.25 |
Name Annotations
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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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