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Chemical ID: 4581632
Chemical ID:
4581632
Name [?]:
None
SMILES [?]:
c1ccc(cc1)CCC2c3c(c4ccccc4[nH]3)CC5N2C(=O)CN(C5=O)CCc6ccc(cc6)Cl
InChi [?]:
InChI=1/C30H28ClN3O2/c31-22-13-10-21(11-14-22)16-17-33-19-28(35)34-26(15-12-20-6-2-1-3-7-20)29-24(18-27(34)30(33)36)23-8-4-5-9-25(23)32-29/h1-11,13-14,26-27,32H,12,15-19H2
InChi Info:
AuxInfo=1/0/N:1,2,6,14,15,3,5,13,16,31,35,7,32,34,8,29,28,19,24,4,30,33,12,11,17,9,20,22,10,26,36,18,25,21,23,27/E:(2,3)(6,7)(10,11)(13,14)/rA:36cCCCCCCCCCCCCCCCCCNCCNCOCNCOCCCCCCCCCl/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;s30;d31;s32;d33;d30s34;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H28ClN3O2 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 14.5214 |
Area: | 725.165 |
Solvation: | -3.60774 |
Coulombic: | -48.495 |
Bond Count [?]
All: | 41 |
Single: | 29 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 498.015 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.19 |
LogP (Chemaxon): | 5.5 |
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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