Chemical ID: 4576480

c1ccc(cc1)CN2CC(=O)N3C(C2=O)Cc4c5ccccc5[nH]c4C3c6ccc(cc6)Cl
Chemical ID:
4576480
Name [?]:
None
SMILES [?]:
c1ccc(cc1)CN2CC(=O)N3C(C2=O)Cc4c5ccccc5[nH]c4C3c6ccc(cc6)Cl
InChi [?]:
InChI=1/C27H22ClN3O2/c28-19-12-10-18(11-13-19)26-25-21(20-8-4-5-9-22(20)29-25)14-23-27(33)30(16-24(32)31(23)26)15-17-6-2-1-3-7-17/h1-13,23,26,29H,14-16H2
InChi Info:
AuxInfo=1/0/N:1,2,6,20,21,3,5,19,22,28,32,29,31,16,7,9,4,27,30,18,17,23,13,10,25,26,14,33,24,8,12,11,15/E:(2,3)(6,7)(10,11)(12,13)/rA:33cCCCCCCCNCCONCCOCCCCCCCCNCCCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s10;s12;s8s13;d14;s13;s16;s17;s18;d19;s20;d21;d18s22;s23;d17s24;s12s25;s26;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H22ClN3O2
All Atoms:33
Heavy Atoms:33
Chiral Atoms:2
ZAP Information [?]
Total:12.6826
Area:639.698
Solvation:-3.30988
Coulombic:-48.3126
Bond Count [?]
All:38
Single:26
Double:12
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:455.935
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:4.28
LogP (Chemaxon):4.6

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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