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Chemical ID: 4149490
Chemical ID:
4149490
Name [?]:
3-(4-nitro-1,3-dioxo-isoindolin-2-yl)-N-(tetrahydrofuran-2-ylmethyl)propanamide
SMILES [?]:
c1cc2c(c(c1)[N+](=O)[O-])C(=O)N(C2=O)CCC(=O)NCC3CCCO3
InChi [?]:
InChI=1/C16H17N3O6/c20-13(17-9-10-3-2-8-25-10)6-7-18-15(21)11-4-1-5-12(19(23)24)14(11)16(18)22/h1,4-5,10H,2-3,6-9H2,(H,17,20)
InChi Info:
AuxInfo=1/1/N:1,23,22,2,6,16,15,24,20,21,3,5,17,4,13,10,19,12,7,18,14,11,8,9,25/E:(23,24)/CRV:19.5/rA:25cCCCCCCN+OO-CONCOCCCONCCCCCO/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s4;d10;s10;s3s12;d13;s12;s15;s16;d17;s17;s19;s20;s21;s22;s23;s21s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H17N3O6 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 1.91496 |
Area: | 554.187 |
Solvation: | -11.9397 |
Coulombic: | -59.8898 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 347.323 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 0.59 |
LogP (Chemaxon): | -0.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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