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Chemical ID: 3941320
Chemical ID:
3941320
Name [?]:
N'-(benzo[1,3]dioxol-5-ylmethyl)-N-(3-chlorophenyl)-pyrrolidine-1,2-dicarboxamide
SMILES [?]:
c1cc(cc(c1)Cl)NC(=O)N2CCCC2C(=O)NCc3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C20H20ClN3O4/c21-14-3-1-4-15(10-14)23-20(26)24-8-2-5-16(24)19(25)22-11-13-6-7-17-18(9-13)28-12-27-17/h1,3-4,6-7,9-10,16H,2,5,8,11-12H2,(H,22,25)(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,13,6,2,14,21,22,12,25,4,19,27,20,5,3,15,23,24,16,9,7,18,8,11,17,10,28,26/rA:28cCCCCCCClNCONCCCCCONCCCCCCCOCO/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;d9;s9;s11;s12;s13;s11s14;s15;d16;s16;s18;s19;s20;d21;s22;d23;d20s24;s24;s26;s23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20ClN3O4 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.4819 |
Area: | 622.986 |
Solvation: | -5.09272 |
Coulombic: | -67.9784 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 401.843 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 2.93 |
LogP (Chemaxon): | 3.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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