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Chemical ID: 6998405
Chemical ID:
6998405
Name [?]:
2-(1-adamantyl)-2-(3,5-dichlorobenzoyl)amino-acetic acid
SMILES [?]:
c1c(cc(cc1Cl)Cl)C(=O)NC(C(=O)O)C23CC4CC(C2)CC(C4)C3
InChi [?]:
InChI=1/C19H21Cl2NO3/c20-14-4-13(5-15(21)6-14)17(23)22-16(18(24)25)19-7-10-1-11(8-19)3-12(2-10)9-19/h4-6,10-12,16H,1-3,7-9H2,(H,22,23)(H,24,25)
InChi Info:
AuxInfo=1/1/N:19,22,24,1,3,5,21,17,25,20,18,23,2,6,4,12,9,13,16,7,8,11,10,14,15/E:(1,2,3)(4,5)(7,8,9)(10,11,12)(14,15)(20,21)(24,25)/rA:25cCCCCCCClClCONCCOOCCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s6;s4;s2;d9;s9;s11;s12;d13;s13;s12;s16;s17;s18;s19;s16s20;s20;s22;s18s23;s16s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H21Cl2NO3 |
All Atoms: | 46 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.2477 |
Area: | 554.751 |
Solvation: | -2.62107 |
Coulombic: | -50.8074 |
Bond Count [?]
All: | 28 |
Single: | 23 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 382.28 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 5.84 |
LogP (Chemaxon): | 4.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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