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Chemical ID: 4119499
Chemical ID:
4119499
Name [?]:
3,5-bis(cyclohexylcarbonylamino)benzoic acid
SMILES [?]:
c1c(cc(cc1NC(=O)C2CCCCC2)NC(=O)C3CCCCC3)C(=O)O
InChi [?]:
InChI=1/C21H28N2O4/c24-19(14-7-3-1-4-8-14)22-17-11-16(21(26)27)12-18(13-17)23-20(25)15-9-5-2-6-10-15/h11-15H,1-10H2,(H,22,24)(H,23,25)(H,26,27)
InChi Info:
AuxInfo=1/1/N:13,22,12,14,21,23,11,15,20,24,1,3,5,10,19,2,6,4,8,17,25,7,16,9,18,26,27/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15)(17,18)(19,20)(22,23)(24,25)(26,27)/gE:(1,2)/rA:27nCCCCCCNCOCCCCCCNCOCCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;s10;s11;s12;s13;s10s14;s4;s16;d17;s17;s19;s20;s21;s22;s19s23;s2;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H28N2O4 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2027 |
Area: | 597.241 |
Solvation: | -3.72834 |
Coulombic: | -67.8993 |
Bond Count [?]
All: | 29 |
Single: | 23 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 372.458 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 3.97 |
LogP (Chemaxon): | 3.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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