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Chemical ID: 4307246
Chemical ID:
4307246
Name [?]:
None
SMILES [?]:
CC1(CC2=C(C(N(c3ccccc3N2)C(=O)Cc4ccccc4)c5ccc(cc5Cl)Cl)C(=O)C1)C
InChi [?]:
InChI=1/C29H26Cl2N2O2/c1-29(2)16-23-27(25(34)17-29)28(20-13-12-19(30)15-21(20)31)33(24-11-7-6-10-22(24)32-23)26(35)14-18-8-4-3-5-9-18/h3-13,15,28,32H,14,16-17H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,35,21,20,22,11,10,19,23,12,9,26,25,17,28,3,34,18,27,24,29,13,4,8,32,15,5,6,2,31,30,14,7,33,16/E:(1,2)(4,5)(8,9)/rA:35cCCCCCCNCCCCCCNCOCCCCCCCCCCCCCClClCOCC/rB:s1;s2;s3;d4;s5;s6;s7;s8;d9;s10;d11;d8s12;s4s13;s7;d15;s15;s17;s18;d19;s20;d21;d18s22;s6;s24;d25;s26;d27;d24s28;s29;s27;s5;d32;s2s32;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H26Cl2N2O2 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.2676 |
Area: | 669.766 |
Solvation: | -3.47651 |
Coulombic: | -37.9456 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 505.434 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.6 |
LogP (Chemaxon): | 6.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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