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Chemical ID: 6578157
Chemical ID:
6578157
Name [?]:
(2,4-difluorophenyl)carbamoylmethyl 4-morpholino-3-nitro-benzoate
SMILES [?]:
c1cc(c(cc1C(=O)OCC(=O)Nc2ccc(cc2F)F)[N+](=O)[O-])N3CCOCC3
InChi [?]:
InChI=1/C19H17F2N3O6/c20-13-2-3-15(14(21)10-13)22-18(25)11-30-19(26)12-1-4-16(17(9-12)24(27)28)23-5-7-29-8-6-23/h1-4,9-10H,5-8,11H2,(H,22,25)
InChi Info:
AuxInfo=1/1/N:1,16,15,2,26,30,27,29,5,18,10,6,17,19,14,3,4,11,7,21,20,13,25,22,12,8,23,24,28,9/E:(5,6)(7,8)(27,28)/CRV:24.5/rA:30nCCCCCCCOOCCONCCCCCCFFN+OO-NCCOCC/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s17;s4;d22;s22;s3;s25;s26;s27;s28;s25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17F2N3O6 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.83628 |
Area: | 616.134 |
Solvation: | -12.5671 |
Coulombic: | -70.965 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 421.352 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 2.6 |
LogP (Chemaxon): | 2.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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