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Chemical ID: 5483634
Chemical ID:
5483634
Name [?]:
1-adamantylcarbamoylmethyl 4-amino-3-nitro-benzoate
SMILES [?]:
c1cc(c(cc1C(=O)OCC(=O)NC23CC4CC(C2)CC(C4)C3)[N+](=O)[O-])N
InChi [?]:
InChI=1/C19H23N3O5/c20-15-2-1-14(6-16(15)22(25)26)18(24)27-10-17(23)21-19-7-11-3-12(8-19)5-13(4-11)9-19/h1-2,6,11-13H,3-5,7-10,20H2,(H,21,23)
InChi Info:
AuxInfo=1/1/N:1,2,17,20,22,5,19,15,23,10,18,16,21,6,3,4,11,7,14,27,13,24,12,8,25,26,9/E:(3,4,5)(7,8,9)(11,12,13)(25,26)/CRV:22.5/rA:27nCCCCCCCOOCCONCCCCCCCCCCN+OO-N/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;d11;s11;s13;s14;s15;s16;s17;s14s18;s18;s20;s16s21;s14s21;s4;d24;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H23N3O5 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.85411 |
Area: | 567.499 |
Solvation: | -8.33336 |
Coulombic: | -69.1064 |
Bond Count [?]
All: | 30 |
Single: | 24 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 373.403 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 8 |
XLogP: | 3.6 |
LogP (Chemaxon): | 2.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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