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Chemical ID: 5039379
Chemical ID:
5039379
Name [?]:
2-chloro-N,N'-bis[4-(N-methylcarbamimidoyl)phenyl]-benzene-1,4-dicarboxamide
SMILES [?]:
CNC(=N)c1ccc(cc1)NC(=O)c2ccc(c(c2)Cl)C(=O)Nc3ccc(cc3)C(=N)NC
InChi [?]:
InChI=1/C24H23ClN6O2/c1-28-21(26)14-3-8-17(9-4-14)30-23(32)16-7-12-19(20(25)13-16)24(33)31-18-10-5-15(6-11-18)22(27)29-2/h3-13H,1-2H3,(H2,26,28)(H2,27,29)(H,30,32)(H,31,33)
InChi Info:
AuxInfo=1/1/N:1,33,6,10,26,28,15,7,9,25,29,16,19,5,27,14,8,24,17,18,3,30,12,21,20,4,31,2,32,11,23,13,22/E:(3,4)(5,6)(8,9)(10,11)/rA:33nCNCNCCCCCCNCOCCCCCCClCONCCCCCCCNNC/rB:s1;s2;w3;s3;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;d15;s16;d17;d14s18;s18;s17;d21;s21;s23;s24;d25;s26;d27;d24s28;s27;w30;s30;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H23ClN6O2 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.7788 |
Area: | 724.565 |
Solvation: | -5.33532 |
Coulombic: | -88.658 |
Bond Count [?]
All: | 35 |
Single: | 22 |
Double: | 13 |
Rotors: | 10 |
Chiral: | 2 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 462.931 |
H-Bond Donors: | 6 |
H-Bond Acceptors: | 8 |
XLogP: | 4.73 |
LogP (Chemaxon): | 3.48 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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