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Chemical ID: 5856699
Chemical ID:
5856699
Name [?]:
3,4-dichloro-N-[2-methyl-1-[(3-nitro-4-pyrrolidin-1-yl-phenyl)methyleneaminocarbamoyl]propyl]-benzamide
SMILES [?]:
CC(C)C(C(=O)NN=Cc1ccc(c(c1)[N+](=O)[O-])N2CCCC2)NC(=O)c3ccc(c(c3)Cl)Cl
InChi [?]:
InChI=1/C23H25Cl2N5O4/c1-14(2)21(27-22(31)16-6-7-17(24)18(25)12-16)23(32)28-26-13-15-5-8-19(20(11-15)30(33)34)29-9-3-4-10-29/h5-8,11-14,21H,3-4,9-10H2,1-2H3,(H,27,31)(H,28,32)
InChi Info:
AuxInfo=1/1/N:1,3,21,22,11,28,29,12,20,23,15,32,9,2,10,27,30,31,13,14,4,25,5,34,33,8,24,7,19,16,26,6,17,18/E:(1,2)(3,4)(9,10)(33,34)/CRV:30.5/rA:34cCCCCCONNCCCCCCCN+OO-NCCCCNCOCCCCCCClCl/rB:s1;s2;s2;s4;d5;s5;s7;w8;s9;s10;d11;s12;d13;d10s14;s14;d16;s16;s13;s19;s20;s21;s19s22;s4;s24;d25;s25;s27;d28;s29;d30;d27s31;s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H25Cl2N5O4 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.13652 |
Area: | 737.609 |
Solvation: | -11.3037 |
Coulombic: | -57.9639 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 506.381 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 9 |
XLogP: | 6.08 |
LogP (Chemaxon): | 5.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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