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Chemical ID: 5371755
Chemical ID:
5371755
Name [?]:
4-nitro-N-(3,3,5-trimethylcyclohexylidene)amino-benzamide
SMILES [?]:
CC1CC(=NNC(=O)c2ccc(cc2)[N+](=O)[O-])CC(C1)(C)C
InChi [?]:
InChI=1/C16H21N3O3/c1-11-8-13(10-16(2,3)9-11)17-18-15(20)12-4-6-14(7-5-12)19(21)22/h4-7,11H,8-10H2,1-3H3,(H,18,20)
InChi Info:
AuxInfo=1/1/N:1,21,22,10,14,11,13,3,20,18,2,9,4,12,7,19,5,6,15,8,16,17/E:(2,3)(4,5)(6,7)(21,22)/CRV:19.5/rA:22cCCCCNNCOCCCCCCN+OO-CCCCC/rB:s1;s2;s3;w4;s5;s6;d7;s7;s9;d10;s11;d12;d9s13;s12;d15;s15;s4;s18;s2s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H21N3O3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 4.26751 |
Area: | 518.608 |
Solvation: | -8.69768 |
Coulombic: | -30.6356 |
Bond Count [?]
All: | 23 |
Single: | 17 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 303.356 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.59 |
LogP (Chemaxon): | 4.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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