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Chemical ID: 5702392
Chemical ID:
5702392
Name [?]:
None
SMILES [?]:
CC1(CC(=C2C(N(c3ccccc3N=C2C1)C(=O)Cc4ccccc4)c5ccccc5Cl)O)C
InChi [?]:
InChI=1/C29H27ClN2O2/c1-29(2)17-23-27(25(33)18-29)28(20-12-6-7-13-21(20)30)32(24-15-9-8-14-22(24)31-23)26(34)16-19-10-4-3-5-11-19/h3-15,28,33H,16-18H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,34,23,22,24,28,29,11,10,21,25,27,30,12,9,19,16,3,20,26,31,13,15,8,4,17,5,6,2,32,14,7,33,18/E:(1,2)(4,5)(10,11)/rA:34cCCCCCCNCCCCCCNCCCOCCCCCCCCCCCCCClOC/rB:s1;s2;s3;d4;s5;s6;s7;s8;d9;s10;d11;d8s12;s13;s5d14;s2s15;s7;d17;s17;s19;s20;d21;s22;d23;d20s24;s6;s26;d27;s28;d29;d26s30;s31;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H27ClN2O2 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.3406 |
Area: | 632.813 |
Solvation: | -3.47974 |
Coulombic: | -40.318 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 470.99 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.64 |
LogP (Chemaxon): | 6.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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