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Chemical ID: 5862800
Chemical ID:
5862800
Name [?]:
N-[2-(5-bicyclo[2.2.1]hept-2-enylmethylamino)ethyl]-3-nitro-benzamide
SMILES [?]:
c1cc(cc(c1)[N+](=O)[O-])C(=O)NCCNCC2CC3CC2C=C3
InChi [?]:
InChI=1/C17H21N3O3/c21-17(14-2-1-3-16(10-14)20(22)23)19-7-6-18-11-15-9-12-4-5-13(15)8-12/h1-5,10,12-13,15,18H,6-9,11H2,(H,19,21)
InChi Info:
AuxInfo=1/1/N:1,2,6,23,22,14,13,20,18,4,16,19,21,3,17,5,10,15,12,7,11,8,9/E:(22,23)/CRV:20.5/rA:23cCCCCCCN+OO-CONCCNCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;d10;s10;s12;s13;s14;s15;s16;s17;s18;s19;s17s20;s21;s19d22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H21N3O3 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 6.1436 |
Area: | 552.197 |
Solvation: | -7.66133 |
Coulombic: | -43.2532 |
Bond Count [?]
All: | 25 |
Single: | 19 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 315.367 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.84 |
LogP (Chemaxon): | 1.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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