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Chemical ID: 6509697
Chemical ID:
6509697
Name [?]:
None
SMILES [?]:
CC(C)(C)OC(=O)N1Cc2c(c3ccccc3[nH]2)CC1C(=O)O
InChi [?]:
InChI=1/C17H20N2O4/c1-17(2,3)23-16(22)19-9-13-11(8-14(19)15(20)21)10-6-4-5-7-12(10)18-13/h4-7,14,18H,8-9H2,1-3H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,3,4,14,15,13,16,19,9,12,11,17,10,20,21,6,2,18,8,22,23,7,5/E:(1,2,3)(20,21)/rA:23cCCCCOCONCCCCCCCCCNCCCOO/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;d10;s11;s12;d13;s14;d15;d12s16;s10s17;s11;s8s19;s20;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H20N2O4 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.20513 |
Area: | 492.77 |
Solvation: | -3.11413 |
Coulombic: | -67.2627 |
Bond Count [?]
All: | 25 |
Single: | 19 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 316.352 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.45 |
LogP (Chemaxon): | 2.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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