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Chemical ID: 4272806
Chemical ID:
4272806
Name [?]:
5-[[3-carboxy-4-(3-carboxypropanoylamino)phenyl]methyl]-2-(3-carboxypropanoylamino)benzoic acid
SMILES [?]:
c1cc(c(cc1Cc2ccc(c(c2)C(=O)O)NC(=O)CCC(=O)O)C(=O)O)NC(=O)CCC(=O)O
InChi [?]:
InChI=1/C23H22N2O10/c26-18(5-7-20(28)29)24-16-3-1-12(10-14(16)22(32)33)9-13-2-4-17(15(11-13)23(34)35)25-19(27)6-8-21(30)31/h1-4,10-11H,5-9H2,(H,24,26)(H,25,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35)
InChi Info:
AuxInfo=1/1/N:1,9,2,10,31,20,32,21,7,5,13,6,8,4,12,3,11,29,18,33,22,25,14,28,17,30,19,34,35,23,24,26,27,15,16/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29,30,31)(32,33,34,35)/gE:(1,2)(3,4)(5,6)/rA:35nCCCCCCCCCCCCCCOONCOCCCOOCOONCOCCCOO/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s10;d11;d8s12;s12;d14;s14;s11;s17;d18;s18;s20;s21;d22;s22;s4;d25;s25;s3;s28;d29;s29;s31;s32;d33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H22N2O10 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1931 |
Area: | 748.88 |
Solvation: | -6.52891 |
Coulombic: | -144.242 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 486.428 |
H-Bond Donors: | 6 |
H-Bond Acceptors: | 12 |
XLogP: | 1.33 |
LogP (Chemaxon): | 2.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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