Chemical ID: 7168918

CCC(C12CC3CC(C1)CC(C3)C2)NC(=O)CCn4c(c(cn4)[N+](=O)[O-])C
Chemical ID:
7168918
Name [?]:
N-[1-(1-adamantyl)propyl]-3-(5-methyl-4-nitro-pyrazol-1-yl)-propanamide
SMILES [?]:
CCC(C12CC3CC(C1)CC(C3)C2)NC(=O)CCn4c(c(cn4)[N+](=O)[O-])C
InChi [?]:
InChI=1/C20H30N4O3/c1-3-18(20-9-14-6-15(10-20)8-16(7-14)11-20)22-19(25)4-5-23-13(2)17(12-21-23)24(26)27/h12,14-16,18H,3-11H2,1-2H3,(H,22,25)
InChi Info:
AuxInfo=1/1/N:1,27,2,17,18,7,10,12,9,5,13,22,20,8,6,11,21,3,15,4,23,14,19,24,16,25,26/E:(6,7,8)(9,10,11)(14,15,16)(26,27)/CRV:24.5/rA:27cCCCCCCCCCCCCCNCOCCNCCCNN+OO-C/rB:s1;s2;s3;s4;s5;s6;s7;s4s8;s8;s10;s6s11;s4s11;s3;s14;d15;s15;s17;s18;s19;d20;s21;s19d22;s21;d24;s24;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H30N4O3
All Atoms:57
Heavy Atoms:27
Chiral Atoms:1
ZAP Information [?]
Total:7.39806
Area:578.572
Solvation:-7.06624
Coulombic:-38.6867
Bond Count [?]
All:30
Single:26
Double:4
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:374.477
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.76
LogP (Chemaxon):2.66

Name Annotations

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Descriptor Annotations

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